raw/cod/cod-part-10.jsonl

{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $\n#$Revision: 176729 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001800.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001800\nloop_\n_publ_author_name\n'Daturi, M'\n'Busca, G'\n'Borel, M M'\n'Leclaire, A'\n'Piaggio, P'\n_publ_section_title\n;\nVibrational and XRD study of the system Cd W O4 - Cd Mo O4\n;\n_journal_coden_ASTM              JPCHAX\n_journal_name_full               'Journal of Physical Chemistry'\n_journal_page_first              4358\n_journal_page_last               4369\n_journal_paper_doi               10.1021/jp963008x\n_journal_volume                  101\n_journal_year                    1997\n_chemical_formula_structural     'Cd (Mo O4)'\n_chemical_formula_sum            'Cd Mo O4'\n_chemical_name_systematic        'Cadmium molybdate'\n_space_group_IT_number           88\n_symmetry_cell_setting           tetragonal\n_symmetry_space_group_name_Hall  '-I 4ad'\n_symmetry_space_group_name_H-M   'I 41/a :2'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   5.156(1)\n_cell_length_b                   5.156(1)\n_cell_length_c                   11.196(1)\n_cell_volume                     297.6\n_refine_ls_R_factor_all          0.067\n_cod_original_sg_symbol_H-M      'I 41/a Z'\n_cod_database_code               1001800\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2-y,z\n3/4-y,1/4+x,1/4+z\n1/4+y,1/4-x,1/4+z\n-x,-y,-z\nx,1/2+y,-z\n1/4+y,3/4-x,3/4-z\n3/4-y,3/4+x,3/4-z\n1/2+x,1/2+y,1/2+z\n1/2-x,-y,1/2+z\n1/4-y,3/4+x,3/4+z\n3/4+y,3/4-x,3/4+z\n1/2-x,1/2-y,1/2-z\n1/2+x,y,1/2-z\n3/4+y,1/4-x,1/4-z\n1/4-y,1/4+x,1/4-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo6+ 4 a 0. 0.25 0.125 1. 0 d\nCd1 Cd2+ 4 b 0. 0.25 0.625 1. 0 d\nO1 O2- 16 f 0.240(2) 0.091(2) 0.0421(2) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo6+ 6.000\nCd2+ 2.000\nO2- -2.000\n", "composition": {"Cd": 1.0, "Mo": 1.0, "O": 4.0}, "description": "", "elements": ["Cd", "Mo", "O"], "formula": "CdMoO4", "identifiers": {"cod_id": "1001800"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "5.156(1)", "_cell_length_b": "5.156(1)", "_cell_length_c": "11.196(1)", "_cell_volume": "297.6", "_chemical_formula_structural": "Cd (Mo O4)", "_chemical_formula_sum": "Cd Mo O4", "_chemical_name_systematic": "Cadmium molybdate", "_cod_database_code": "1001800", "_cod_original_sg_symbol_H-M": "I 41/a Z", "_journal_coden_ASTM": "JPCHAX", "_journal_name_full": "Journal of Physical Chemistry", "_journal_page_first": "4358", "_journal_page_last": "4369", "_journal_paper_doi": "10.1021/jp963008x", "_journal_volume": "101", "_journal_year": "1997", "_publ_section_title": "Vibrational and XRD study of the system Cd W O4 - Cd Mo O4", "_refine_ls_R_factor_all": "0.067", "_space_group_IT_number": "88", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "I 41/a :2", "_symmetry_space_group_name_Hall": "-I 4ad"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001800", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 5.156, "alpha": 90.0, "b": 5.156, "beta": 90.0, "c": 11.196, "gamma": 90.0}, "space_group": "I 41/a :2"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001801.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001801\nloop_\n_publ_author_name\n'Daturi, M'\n'Busca, G'\n'Borel, M M'\n'Leclaire, A'\n'Piaggio, P'\n_publ_section_title\n;\nVibrational and XRD study of the system Cd W O4 - Cd Mo O4\n;\n_journal_coden_ASTM              JPCHAX\n_journal_name_full               'Journal of Physical Chemistry'\n_journal_page_first              4358\n_journal_page_last               4369\n_journal_paper_doi               10.1021/jp963008x\n_journal_volume                  101\n_journal_year                    1997\n_chemical_formula_structural     'Cd ((Mo0.25 W0.75) O4)'\n_chemical_formula_sum            'Cd Mo0.25 O4 W0.75'\n_chemical_name_systematic\n;\nCadmium molybdenum tungsten oxide (1/0.25/0.75/4)\n;\n_space_group_IT_number           13\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      13\n_symmetry_space_group_name_Hall  '-P 2b'\n_symmetry_space_group_name_H-M   'P 1 1 2/b'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                91.48(2)\n_cell_formula_units_Z            2\n_cell_length_a                   5.031(1)\n_cell_length_b                   5.074(1)\n_cell_length_c                   5.858(1)\n_cell_volume                     149.5\n_refine_ls_R_factor_all          0.067\n_cod_original_formula_sum        'Cd Mo.25 O4 W.75'\n_cod_database_code               1001801\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2-y,z\n-x,-y,-z\nx,1/2+y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nW1 W6+ 2 e 0. 0.25 0.1760(7) 0.75 0 d\nMo1 Mo6+ 2 e 0. 0.25 0.1760(7) 0.25 0 d\nCd1 Cd2+ 2 f 0.5 0.75 0.2991(9) 1. 0 d\nO1 O2- 4 g 0.181(4) 0.443(7) 0.919(4) 1. 0 d\nO2 O2- 4 g 0.240(4) 0.416(8) 0.381(4) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nW6+ 6.000\nMo6+ 6.000\nCd2+ 2.000\nO2- -2.000\n", "composition": {"Cd": 1.0, "Mo": 0.25, "O": 4.0, "W": 0.75}, "description": "", "elements": ["Cd", "Mo", "O", "W"], "formula": "CdMo0.25O4W0.75", "identifiers": {"cod_id": "1001801"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "91.48(2)", "_cell_formula_units_Z": "2", "_cell_length_a": "5.031(1)", "_cell_length_b": "5.074(1)", "_cell_length_c": "5.858(1)", "_cell_volume": "149.5", "_chemical_formula_structural": "Cd ((Mo0.25 W0.75) O4)", "_chemical_formula_sum": "Cd Mo0.25 O4 W0.75", "_chemical_name_systematic": "Cadmium molybdenum tungsten oxide (1/0.25/0.75/4)", "_cod_database_code": "1001801", "_cod_original_formula_sum": "Cd Mo.25 O4 W.75", "_journal_coden_ASTM": "JPCHAX", "_journal_name_full": "Journal of Physical Chemistry", "_journal_page_first": "4358", "_journal_page_last": "4369", "_journal_paper_doi": "10.1021/jp963008x", "_journal_volume": "101", "_journal_year": "1997", "_publ_section_title": "Vibrational and XRD study of the system Cd W O4 - Cd Mo O4", "_refine_ls_R_factor_all": "0.067", "_space_group_IT_number": "13", "_symmetry_Int_Tables_number": "13", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 1 2/b", "_symmetry_space_group_name_Hall": "-P 2b"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001801", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.031, "alpha": 90.0, "b": 5.074, "beta": 90.0, "c": 5.858, "gamma": 91.48}, "space_group": "P 1 1 2/b"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001802.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001802\nloop_\n_publ_author_name\n'Daturi, M'\n'Busca, G'\n'Borel, M M'\n'Leclaire, A'\n'Piaggio, P'\n_publ_section_title\n;\nVibrational and XRD study of the system Cd W O4 - Cd Mo O4\n;\n_journal_coden_ASTM              JPCHAX\n_journal_name_full               'Journal of Physical Chemistry'\n_journal_page_first              4358\n_journal_page_last               4369\n_journal_paper_doi               10.1021/jp963008x\n_journal_volume                  101\n_journal_year                    1997\n_chemical_formula_structural     'Cd ((Mo0.75 W0.25) O4)'\n_chemical_formula_sum            'Cd Mo0.75 O4 W0.25'\n_chemical_name_systematic\n;\nCadmium molybdenum tungsten oxide (1/0.75/0.25/4)\n;\n_space_group_IT_number           88\n_symmetry_cell_setting           tetragonal\n_symmetry_space_group_name_Hall  '-I 4ad'\n_symmetry_space_group_name_H-M   'I 41/a :2'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   5.158(1)\n_cell_length_b                   5.158(1)\n_cell_length_c                   11.187(1)\n_cell_volume                     297.6\n_refine_ls_R_factor_all          0.039\n_cod_original_sg_symbol_H-M      'I 41/a Z'\n_cod_original_formula_sum        'Cd Mo.75 O4 W.25'\n_cod_database_code               1001802\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2-y,z\n3/4-y,1/4+x,1/4+z\n1/4+y,1/4-x,1/4+z\n-x,-y,-z\nx,1/2+y,-z\n1/4+y,3/4-x,3/4-z\n3/4-y,3/4+x,3/4-z\n1/2+x,1/2+y,1/2+z\n1/2-x,-y,1/2+z\n1/4-y,3/4+x,3/4+z\n3/4+y,3/4-x,3/4+z\n1/2-x,1/2-y,1/2-z\n1/2+x,y,1/2-z\n3/4+y,1/4-x,1/4-z\n1/4-y,1/4+x,1/4-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo6+ 4 a 0. 0.25 0.125 0.75 0 d\nW1 W6+ 4 a 0. 0.25 0.125 0.25 0 d\nCd1 Cd2+ 4 b 0. 0.25 0.625 1. 0 d\nO1 O2- 16 f 0.242(3) 0.408(2) 0.042(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo6+ 6.000\nW6+ 6.000\nCd2+ 2.000\nO2- -2.000\n", "composition": {"Cd": 1.0, "Mo": 0.75, "O": 4.0, "W": 0.25}, "description": "", "elements": ["Cd", "Mo", "O", "W"], "formula": "CdMo0.75O4W0.25", "identifiers": {"cod_id": "1001802"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "5.158(1)", "_cell_length_b": "5.158(1)", "_cell_length_c": "11.187(1)", "_cell_volume": "297.6", "_chemical_formula_structural": "Cd ((Mo0.75 W0.25) O4)", "_chemical_formula_sum": "Cd Mo0.75 O4 W0.25", "_chemical_name_systematic": "Cadmium molybdenum tungsten oxide (1/0.75/0.25/4)", "_cod_database_code": "1001802", "_cod_original_formula_sum": "Cd Mo.75 O4 W.25", "_cod_original_sg_symbol_H-M": "I 41/a Z", "_journal_coden_ASTM": "JPCHAX", "_journal_name_full": "Journal of Physical Chemistry", "_journal_page_first": "4358", "_journal_page_last": "4369", "_journal_paper_doi": "10.1021/jp963008x", "_journal_volume": "101", "_journal_year": "1997", "_publ_section_title": "Vibrational and XRD study of the system Cd W O4 - Cd Mo O4", "_refine_ls_R_factor_all": "0.039", "_space_group_IT_number": "88", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "I 41/a :2", "_symmetry_space_group_name_Hall": "-I 4ad"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001802", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 5.158, "alpha": 90.0, "b": 5.158, "beta": 90.0, "c": 11.187, "gamma": 90.0}, "space_group": "I 41/a :2"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001803.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001803\nloop_\n_publ_author_name\n'Letouze, F'\n'Martin, C'\n'Hervieu, M'\n'Michel, C'\n'Maignan, A'\n'Raveau, B'\n_publ_section_title\n;\nA new structure related to the layered cuprates: the \"1201\" shear-like\nphase Tl5 Ba3 Sr5 Cu3 O19, third member of the series (Tl A2 Cu O5)m .\n(Tl2 A2 O4)\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              150\n_journal_page_last               155\n_journal_paper_doi               10.1006/jssc.1996.7201\n_journal_volume                  128\n_journal_year                    1997\n_chemical_formula_structural     'Tl5 Ba3 Sr5 Cu3 O19'\n_chemical_formula_sum            'Ba3 Cu3 O19 Sr5 Tl5'\n_chemical_name_systematic\n;\nThallium barium strontium copper oxide (5/3/5/3/19)\n;\n_space_group_IT_number           35\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      35\n_symmetry_space_group_name_Hall  'A -2 2'\n_symmetry_space_group_name_H-M   'A 2 m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   3.7536(2)\n_cell_length_b                   30.631(2)\n_cell_length_c                   9.219(1)\n_cell_volume                     1060.0\n_refine_ls_R_factor_all          0.097\n_cod_database_code               1001803\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\nx,-y,-z\nx,-y,z\nx,y,-z\nx,1/2+y,1/2+z\nx,1/2-y,1/2-z\nx,1/2-y,1/2+z\nx,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTl1 Tl3+ 2 b 0. 0. 0.5 1. 0 d\nTl2 Tl3+ 4 d 0. 0.1128(3) 0.5 1. 0 d\nTl3 Tl3+ 4 d 0. 0.2397(3) 0.5 1. 0 d\nBa1 Ba2+ 8 f 0.5 0.0615(4) 0.2011(7) 0.275(25) 0 d\nSr1 Sr2+ 8 f 0.5 0.0615(4) 0.2011(7) 0.725(25) 0 d\nBa2 Ba2+ 8 f 0.5 0.1844(3) 0.2152(9) 0.475(25) 0 d\nSr2 Sr2+ 8 f 0.5 0.1844(3) 0.2152(9) 0.525(25) 0 d\nCu1 Cu2+ 2 a 0. 0. 0. 1. 0 d\nCu2 Cu2+ 4 d 0. 0.1212(7) 0. 1. 0 d\nO1 O2- 2 a 0.5 0. 0. 1. 0 d\nO2 O2- 4 d 0.5 0.1212(7) 0. 1. 0 d\nO3 O2- 4 e 0. 0. 0.263(2) 1. 0 d\nO4 O2- 8 f 0. 0.1212(7) 0.263(2) 1. 0 d\nO5 O2- 4 d 0. 0.0606(7) 0. 1. 0 d\nO6 O2- 4 d 0.5 0.056(3) 0.5 1. 0 d\nO7 O2- 4 d 0.5 0.176(3) 0.5 1. 0 d\nO8 O2- 4 c 0. 0.25 0.25 1. 0 d\nO9 O2- 4 d 0. 0.186(2) 0. 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTl3+ 3.000\nBa2+ 2.000\nSr2+ 2.000\nCu2+ 2.333\nO2- -2.000\n", "composition": {"Ba": 3.0, "Cu": 3.0, "O": 19.0, "Sr": 5.0, "Tl": 5.0}, "description": "", "elements": ["Ba", "Cu", "O", "Sr", "Tl"], "formula": "Ba3Cu3O19Sr5Tl5", "identifiers": {"cod_id": "1001803"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "3.7536(2)", "_cell_length_b": "30.631(2)", "_cell_length_c": "9.219(1)", "_cell_volume": "1060.0", "_chemical_formula_structural": "Tl5 Ba3 Sr5 Cu3 O19", "_chemical_formula_sum": "Ba3 Cu3 O19 Sr5 Tl5", "_chemical_name_systematic": "Thallium barium strontium copper oxide (5/3/5/3/19)", "_cod_database_code": "1001803", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "150", "_journal_page_last": "155", "_journal_paper_doi": "10.1006/jssc.1996.7201", "_journal_volume": "128", "_journal_year": "1997", "_publ_section_title": "A new structure related to the layered cuprates: the \"1201\" shear-like\nphase Tl5 Ba3 Sr5 Cu3 O19, third member of the series (Tl A2 Cu O5)m .\n(Tl2 A2 O4)", "_refine_ls_R_factor_all": "0.097", "_space_group_IT_number": "35", "_symmetry_Int_Tables_number": "35", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "A 2 m m", "_symmetry_space_group_name_Hall": "A -2 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001803", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 3.7536, "alpha": 90.0, "b": 30.631, "beta": 90.0, "c": 9.219, "gamma": 90.0}, "space_group": "A 2 m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001804.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001804\nloop_\n_publ_author_name\n'Leclaire, A'\n'Borel, M M'\n'Chardon, J'\n'Raveau, B'\n_publ_section_title\n;\nThe molybdenotungsten monophosphate Mo W O3 (P O4)2 : an original three-\ndimensional framework built up of \"M P O8\" chains (M = Mo, W)\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              191\n_journal_page_last               196\n_journal_paper_doi               10.1006/jssc.1996.7182\n_journal_volume                  128\n_journal_year                    1997\n_chemical_formula_structural     '(Mo1.04 W0.96) O3 (P O4)2'\n_chemical_formula_sum            'Mo1.04 O11 P2 W0.96'\n_chemical_name_systematic\n;\nMolybdenum tungsten oxide phosphate(V) (1.04/0.96/3/2)\n;\n_space_group_IT_number           11\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      11\n_symmetry_space_group_name_Hall  '-P 2yb'\n_symmetry_space_group_name_H-M   'P 1 21/m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 92.36(1)\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   7.827(1)\n_cell_length_b                   12.538(1)\n_cell_length_c                   7.833(1)\n_cell_volume                     768.0\n_refine_ls_R_factor_all          0.027\n_cod_original_formula_sum        'Mo1.04 O11 P2 W.96'\n_cod_database_code               1001804\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2+y,-z\n-x,-y,-z\nx,1/2-y,z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nW1 W6+ 4 f 0.14929(4) 0.49729(8) 0.69218(4) 0.55 0 d\nMo1 Mo6+ 4 f 0.14929(4) 0.49729(8) 0.69218(4) 0.45 0 d\nW2 W6+ 2 e 0.3591(1) 0.25 0.2021(1) 0.47 0 d\nMo2 Mo6+ 2 e 0.3591(1) 0.25 0.2021(1) 0.53 0 d\nW3 W6+ 2 e 0.3608(1) 0.75 0.1898(1) 0.35 0 d\nMo3 Mo6+ 2 e 0.3608(1) 0.75 0.1898(1) 0.65 0 d\nP1 P5+ 4 f 0.2526(2) 0.4946(3) 0.1173(2) 1. 0 d\nP2 P5+ 2 e 0.2494(3) 0.75 0.6037(3) 1. 0 d\nP3 P5+ 2 e 0.0741(3) 0.25 0.8468(4) 1. 0 d\nO1 O2- 4 f 0.3309(6) 0.4761(5) 0.5881(7) 1. 0 d\nO2 O2- 2 c 0. 0.5 0.5 1. 0 d\nO3 O2- 4 f 0.1694(7) 0.6534(5) 0.6903(8) 1. 0 d\nO4 O2- 4 f 0.2622(5) 0.5050(8) 0.9228(6) 1. 0 d\nO5 O2- 4 f 0.1016(7) 0.3473(5) 0.7355(8) 1. 0 d\nO6 O2- 4 f -0.0767(6) 0.5311(5) 0.8295(7) 1. 0 d\nO7 O2- 2 e 0.2080(9) 0.25 -0.005(1) 1. 0 d\nO8 O2- 4 f 0.3761(6) 0.4034(5) 0.1754(8) 1. 0 d\nO9 O2- 2 e 0.204(1) 0.25 0.346(1) 1. 0 d\nO10 O2- 2 e 0.5662(9) 0.25 0.017(1) 1. 0 d\nO11 O2- 2 e 0.555(1) 0.25 0.356(1) 1. 0 d\nO12 O2- 2 e 0.1011(9) 0.75 0.077(1) 1. 0 d\nO13 O2- 4 f 0.3254(8) 0.5949(5) 0.2039(8) 1. 0 d\nO14 O2- 2 e 0.220(1) 0.75 0.413(1) 1. 0 d\nO15 O2- 2 e 0.548(1) 0.75 0.308(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nW6+ 6.000\nMo6+ 6.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"Mo": 1.04, "O": 11.0, "P": 2.0, "W": 0.96}, "description": "", "elements": ["Mo", "O", "P", "W"], "formula": "Mo1.04O11P2W0.96", "identifiers": {"cod_id": "1001804"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "92.36(1)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "7.827(1)", "_cell_length_b": "12.538(1)", "_cell_length_c": "7.833(1)", "_cell_volume": "768.0", "_chemical_formula_structural": "(Mo1.04 W0.96) O3 (P O4)2", "_chemical_formula_sum": "Mo1.04 O11 P2 W0.96", "_chemical_name_systematic": "Molybdenum tungsten oxide phosphate(V) (1.04/0.96/3/2)", "_cod_database_code": "1001804", "_cod_original_formula_sum": "Mo1.04 O11 P2 W.96", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "191", "_journal_page_last": "196", "_journal_paper_doi": "10.1006/jssc.1996.7182", "_journal_volume": "128", "_journal_year": "1997", "_publ_section_title": "The molybdenotungsten monophosphate Mo W O3 (P O4)2 : an original three-\ndimensional framework built up of \"M P O8\" chains (M = Mo, W)", "_refine_ls_R_factor_all": "0.027", "_space_group_IT_number": "11", "_symmetry_Int_Tables_number": "11", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/m 1", "_symmetry_space_group_name_Hall": "-P 2yb"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001804", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 7.827, "alpha": 90.0, "b": 12.538, "beta": 92.36, "c": 7.833, "gamma": 90.0}, "space_group": "P 1 21/m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001805.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001805\nloop_\n_publ_author_name\n'Leclaire, A'\n'Borel, M M'\n'Chardon, J'\n'Raveau, B'\n_publ_section_title\n;\nA mixed valent molybdenotungsten monophosphate with an original\nintersecting tunnel structure: Li (Mo, W)2 O3 (P O4)2\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              215\n_journal_page_last               219\n_journal_paper_doi               10.1006/jssc.1996.7190\n_journal_volume                  128\n_journal_year                    1997\n_chemical_formula_analytical     'Li Mo0.75 W1.25 O3 (P O4)2'\n_chemical_formula_structural     'Li ((Mo0.68 W1.32) O3 (P O4)2)'\n_chemical_formula_sum            'Li Mo0.68 O11 P2 W1.32'\n_chemical_name_systematic\n;\nLithium molybdenum tungsten oxide phosphate(V) (1/0.68/1.32/3/2)\n;\n_space_group_IT_number           12\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      12\n_symmetry_space_group_name_Hall  '-C 2y'\n_symmetry_space_group_name_H-M   'C 1 2/m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 102.45(1)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   8.142(1)\n_cell_length_b                   6.361(1)\n_cell_length_c                   7.728(1)\n_cell_volume                     390.8\n_refine_ls_R_factor_all          0.031\n_cod_original_formula_sum        'Li Mo.68 O11 P2 W1.32'\n_cod_database_code               1001805\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\nx,-y,z\n-x,-y,-z\n-x,y,-z\n1/2+x,1/2+y,z\n1/2+x,1/2-y,z\n1/2-x,1/2-y,-z\n1/2-x,1/2+y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo6+ 4 i 0.15211(4) 0. 0.21944(4) 0.34 0 d\nW1 W6+ 4 i 0.15211(4) 0. 0.21944(4) 0.66 0 d\nP1 P5+ 4 i 0.2465(2) 0.5 0.3305(2) 1. 0 d\nLi1 Li1+ 2 b 0. 0.5 0. 1. 0 d\nO1 O2- 4 i 0.3271(9) 0. 0.1338(7) 1. 0 d\nO2 O2- 2 a 0. 0. 0. 1. 0 d\nO3 O2- 4 i 0.2667(7) 0. 0.4754(6) 1. 0 d\nO4 O2- 8 j 0.1460(5) 0.3118(5) 0.2343(4) 1. 0 d\nO5 O2- 4 i -0.0745(7) 0. 0.3130(7) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo6+ 5.500\nW6+ 5.500\nP5+ 5.000\nLi1+ 1.000\nO2- -2.000\n", "composition": {"Li": 1.0, "Mo": 0.68, "O": 11.0, "P": 2.0, "W": 1.32}, "description": "", "elements": ["Li", "Mo", "O", "P", "W"], "formula": "LiMo0.68O11P2W1.32", "identifiers": {"cod_id": "1001805"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "102.45(1)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "8.142(1)", "_cell_length_b": "6.361(1)", "_cell_length_c": "7.728(1)", "_cell_volume": "390.8", "_chemical_formula_analytical": "Li Mo0.75 W1.25 O3 (P O4)2", "_chemical_formula_structural": "Li ((Mo0.68 W1.32) O3 (P O4)2)", "_chemical_formula_sum": "Li Mo0.68 O11 P2 W1.32", "_chemical_name_systematic": "Lithium molybdenum tungsten oxide phosphate(V) (1/0.68/1.32/3/2)", "_cod_database_code": "1001805", "_cod_original_formula_sum": "Li Mo.68 O11 P2 W1.32", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "215", "_journal_page_last": "219", "_journal_paper_doi": "10.1006/jssc.1996.7190", "_journal_volume": "128", "_journal_year": "1997", "_publ_section_title": "A mixed valent molybdenotungsten monophosphate with an original\nintersecting tunnel structure: Li (Mo, W)2 O3 (P O4)2", "_refine_ls_R_factor_all": "0.031", "_space_group_IT_number": "12", "_symmetry_Int_Tables_number": "12", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "C 1 2/m 1", "_symmetry_space_group_name_Hall": "-C 2y"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001805", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 8.142, "alpha": 90.0, "b": 6.361, "beta": 102.45, "c": 7.728, "gamma": 90.0}, "space_group": "C 1 2/m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001806.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001806\nloop_\n_publ_author_name\n'Hoareau, T'\n'Leclaire, A'\n'Borel, M M'\n'Provost, J'\n'Raveau, B'\n_publ_section_title\n;\nA mixed valent molybdenum monophosphate with an original cage structure\nCs Mo6 O10 (Mo2 O7) (P O4)4\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              233\n_journal_page_last               240\n_journal_paper_doi               10.1006/jssc.1996.7195\n_journal_volume                  128\n_journal_year                    1997\n_chemical_formula_structural     'Cs (Mo6 O10 (Mo2 O7) (P O4)4)'\n_chemical_formula_sum            'Cs Mo8 O33 P4'\n_chemical_name_systematic\n;\nCaesium hexamolybdenum decaoxide dimolybdate tetrakis(phosphate(V))\n;\n_space_group_IT_number           122\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      122\n_symmetry_space_group_name_Hall  'I -4 2bw'\n_symmetry_space_group_name_H-M   'I -4 2 d'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   9.953(2)\n_cell_length_b                   9.953(2)\n_cell_length_c                   26.41299(400)\n_cell_volume                     2616.5\n_refine_ls_R_factor_all          0.041\n_cod_database_code               1001806\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2+y,1/4-z\n-x,-y,z\nx,1/2-y,1/4-z\n-y,x,-z\ny,1/2+x,1/4+z\ny,-x,-z\n-y,1/2-x,1/4+z\n1/2+x,1/2+y,1/2+z\n1/2-x,y,3/4-z\n1/2-x,1/2-y,1/2+z\n1/2+x,-y,3/4-z\n1/2-y,1/2+x,1/2-z\n1/2+y,x,3/4+z\n1/2+y,1/2-x,1/2-z\n1/2-y,-x,3/4+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo6+ 16 e 0.1809(2) 0.1847(2) 0.00729(4) 1. 0 d\nMo2 Mo5+ 16 e 0.4785(4) 0.504(2) 0.10915(6) 0.5 0 d\nMo3 Mo6+ 16 e 0.1412(2) 0.6237(3) 0.11410(8) 0.5 0 d\nCs1 Cs1+ 8 c 0. 0.5 0.09897(9) 0.5 0 d\nP1 P5+ 16 e 0.4905(5) 0.2192(3) 0.0420(1) 1. 0 d\nO1 O2- 16 e 0.002(2) 0.1824(9) -0.0126(3) 1. 0 d\nO2 O2- 16 e 0.169(1) 0.226(1) 0.0684(3) 1. 0 d\nO3 O2- 16 e 0.198(1) 0.374(1) -0.0213(4) 1. 0 d\nO4 O2- 16 e 0.385(1) 0.180(1) 0.0029(3) 1. 0 d\nO5 O2- 16 e 0.215(1) 0.131(1) -0.0754(4) 1. 0 d\nO6 O2- 16 e 0.4700(9) 0.3660(9) 0.0574(3) 1. 0 d\nO7 O2- 16 e 0.305(1) 0.545(1) 0.1101(3) 1. 0 d\nO8 O2- 16 e 0.532(1) 0.633(1) 0.1606(4) 1. 0 d\nO9 O2- 8 c 0. 0.5 0.09897(9) 0.5 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo6+ 5.750\nMo5+ 5.000\nCs1+ 1.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"Cs": 1.0, "Mo": 8.0, "O": 33.0, "P": 4.0}, "description": "", "elements": ["Cs", "Mo", "O", "P"], "formula": "CsMo8O33P4", "identifiers": {"cod_id": "1001806"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "9.953(2)", "_cell_length_b": "9.953(2)", "_cell_length_c": "26.41299(400)", "_cell_volume": "2616.5", "_chemical_formula_structural": "Cs (Mo6 O10 (Mo2 O7) (P O4)4)", "_chemical_formula_sum": "Cs Mo8 O33 P4", "_chemical_name_systematic": "Caesium hexamolybdenum decaoxide dimolybdate tetrakis(phosphate(V))", "_cod_database_code": "1001806", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "233", "_journal_page_last": "240", "_journal_paper_doi": "10.1006/jssc.1996.7195", "_journal_volume": "128", "_journal_year": "1997", "_publ_section_title": "A mixed valent molybdenum monophosphate with an original cage structure\nCs Mo6 O10 (Mo2 O7) (P O4)4", "_refine_ls_R_factor_all": "0.041", "_space_group_IT_number": "122", "_symmetry_Int_Tables_number": "122", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "I -4 2 d", "_symmetry_space_group_name_Hall": "I -4 2bw"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001806", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 9.953, "alpha": 90.0, "b": 9.953, "beta": 90.0, "c": 26.41299, "gamma": 90.0}, "space_group": "I -4 2 d"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001807.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001807\nloop_\n_publ_author_name\n'Ledain, S'\n'Leclaire, A'\n'Borel, M M'\n'Raveau, B'\n_publ_section_title\n;\nA Mo(V) monophosphate with an original tridimensional framework: Li2 Na\n(Mo O)2 (P O4)3\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              298\n_journal_page_last               302\n_journal_paper_doi               10.1006/jssc.1996.7255\n_journal_volume                  129\n_journal_year                    1997\n_chemical_formula_structural     'Li2 Na (Mo O)2 (P O4)3'\n_chemical_formula_sum            'Li2 Mo2 Na O14 P3'\n_chemical_name_systematic\n;\nDilithium sodium bis(oxomolybdenum(V)) tris(phosphate(V))\n;\n_space_group_IT_number           15\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      15\n_symmetry_space_group_name_Hall  '-C 2yc'\n_symmetry_space_group_name_H-M   'C 1 2/c 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 107.994(7)\n_cell_angle_gamma                90\n_cell_formula_units_Z            8\n_cell_length_a                   15.668(1)\n_cell_length_b                   8.135(1)\n_cell_length_c                   17.74699(200)\n_cell_volume                     2151.4\n_refine_ls_R_factor_all          0.034\n_cod_database_code               1001807\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,y,1/2-z\n-x,-y,-z\nx,-y,1/2+z\n1/2+x,1/2+y,z\n1/2-x,1/2+y,1/2-z\n1/2-x,1/2-y,-z\n1/2+x,1/2-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo5+ 8 f 0.16963(3) 0.26173(7) 0.84046(3) 1. 0 d\nMo2 Mo5+ 8 f 0.92815(3) 0.22894(7) 0.93942(3) 1. 0 d\nP1 P5+ 8 f 0.1394(1) 0.1133(2) 0.01185(9) 1. 0 d\nP2 P5+ 8 f -0.0395(1) 0.4492(2) 0.1108(1) 1. 0 d\nP3 P5+ 8 f 0.2461(1) 0.6024(2) 0.19354(9) 1. 0 d\nLi1 Li1+ 8 f 0.108(1) 0.185(2) 0.1452(9) 1. 0 d\nLi2 Li1+ 8 f 0.1201(8) 0.397(2) 0.2583(7) 1. 0 d\nNa1 Na1+ 4 d 0.25 0.25 0.5 1. 0 d\nNa2 Na1+ 4 e 0. 0.0981(5) 0.25 1. 0 d\nO1 O2- 8 f 0.0812(3) 0.1485(6) 0.7944(3) 1. 0 d\nO2 O2- 8 f 0.2954(3) 0.3655(5) -0.0948(2) 1. 0 d\nO3 O2- 8 f 0.1720(3) 0.1899(6) -0.0517(3) 1. 0 d\nO4 O2- 8 f 0.1079(3) 0.4770(5) 0.8509(3) 1. 0 d\nO5 O2- 8 f 0.2555(3) 0.0809(6) 0.8291(3) 1. 0 d\nO6 O2- 8 f 0.1852(3) 0.3896(6) 0.7482(2) 1. 0 d\nO7 O2- 8 f -0.0648(3) 0.0783(5) 0.8769(3) 1. 0 d\nO8 O2- 8 f -0.0902(3) 0.3849(5) 0.0289(3) 1. 0 d\nO9 O2- 8 f 0.8753(3) 0.0727(5) 0.0055(3) 1. 0 d\nO10 O2- 8 f -0.0268(3) 0.4153(6) 0.8940(3) 1. 0 d\nO11 O2- 8 f 0.7988(3) 0.2963(5) 0.8826(2) 1. 0 d\nO12 O2- 8 f 0.0524(3) 0.1949(5) 0.0165(3) 1. 0 d\nO13 O2- 8 f 0.0133(3) 0.3189(5) 0.1665(2) 1. 0 d\nO14 O2- 8 f 0.3385(3) 0.6700(5) 0.2340(3) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo5+ 5.000\nP5+ 5.000\nLi1+ 1.000\nNa1+ 1.000\nO2- -2.000\n", "composition": {"Li": 2.0, "Mo": 2.0, "Na": 1.0, "O": 14.0, "P": 3.0}, "description": "", "elements": ["Li", "Mo", "Na", "O", "P"], "formula": "Li2Mo2NaO14P3", "identifiers": {"cod_id": "1001807"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "107.994(7)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "8", "_cell_length_a": "15.668(1)", "_cell_length_b": "8.135(1)", "_cell_length_c": "17.74699(200)", "_cell_volume": "2151.4", "_chemical_formula_structural": "Li2 Na (Mo O)2 (P O4)3", "_chemical_formula_sum": "Li2 Mo2 Na O14 P3", "_chemical_name_systematic": "Dilithium sodium bis(oxomolybdenum(V)) tris(phosphate(V))", "_cod_database_code": "1001807", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "298", "_journal_page_last": "302", "_journal_paper_doi": "10.1006/jssc.1996.7255", "_journal_volume": "129", "_journal_year": "1997", "_publ_section_title": "A Mo(V) monophosphate with an original tridimensional framework: Li2 Na\n(Mo O)2 (P O4)3", "_refine_ls_R_factor_all": "0.034", "_space_group_IT_number": "15", "_symmetry_Int_Tables_number": "15", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "C 1 2/c 1", "_symmetry_space_group_name_Hall": "-C 2yc"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001807", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 15.668, "alpha": 90.0, "b": 8.135, "beta": 107.994, "c": 17.74699, "gamma": 90.0}, "space_group": "C 1 2/c 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001808.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001808\nloop_\n_publ_author_name\n'Vallar, S'\n'Goreaud, M'\n_publ_section_title\n;\nStructure cristalline d'une forme monoclinique de Te Mo5 O16, oxyde a\nvalence mixte conducteur bidimensionnel\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              303\n_journal_page_last               307\n_journal_paper_doi               10.1006/jssc.1996.7256\n_journal_volume                  129\n_journal_year                    1997\n_chemical_formula_structural     'Te Mo5 O16'\n_chemical_formula_sum            'Mo5 O16 Te'\n_chemical_name_systematic        'Tellurium molybdenum oxide (1/5/16)'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2ybc'\n_symmetry_space_group_name_H-M   'P 1 21/c 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.780(6)\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   10.0344(9)\n_cell_length_b                   14.430(1)\n_cell_length_c                   8.1599(5)\n_cell_volume                     1181.4\n_refine_ls_R_factor_all          0.029\n_cod_database_code               1001808\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2+y,1/2-z\n-x,-y,-z\nx,1/2-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTe1 Te4+ 4 e 0.01665(4) 0.33590(3) 0.21179(5) 1. 0 d\nMo1 Mo6+ 4 e 0.00043(5) 0.10831(3) 0.24650(6) 1. 0 d\nMo2 Mo6+ 4 e 0.68564(4) 0.25185(3) 0.19312(5) 1. 0 d\nMo3 Mo6+ 4 e 0.31915(4) 0.99863(3) 0.19904(6) 1. 0 d\nMo4 Mo6+ 4 e 0.32907(4) 0.25121(3) 0.27983(5) 1. 0 d\nMo5 Mo6+ 4 e 0.67337(4) 0.00097(3) 0.29918(6) 1. 0 d\nO1 O2- 4 e 0.8665(4) 0.0328(3) 0.3043(7) 1. 0 d\nO2 O2- 4 e 0.8843(4) 0.2316(3) 0.2329(6) 1. 0 d\nO3 O2- 4 e 0.1402(4) 0.0334(3) 0.2858(6) 1. 0 d\nO4 O2- 4 e 0.1299(4) 0.2261(3) 0.2295(6) 1. 0 d\nO5 O2- 4 e 0.2645(5) 0.8771(3) 0.2597(6) 1. 0 d\nO6 O2- 4 e 0.3541(5) 0.1259(3) 0.2376(6) 1. 0 d\nO7 O2- 4 e 0.5043(5) 0.2796(3) 0.2353(6) 1. 0 d\nO8 O2- 4 e 0.5009(4) -0.0261(3) 0.2149(6) 1. 0 d\nO9 O2- 4 e 0.2568(4) 0.3743(3) 0.2310(6) 1. 0 d\nO10 O2- 4 e 0.6548(5) 0.1269(3) 0.2445(6) 1. 0 d\nO11 O2- 4 e 0.0105(6) 0.1594(4) 0.4902(6) 1. 0 d\nO12 O2- 4 e -0.0091(7) 0.1016(4) 0.0399(6) 1. 0 d\nO13 O2- 4 e 0.6884(5) 0.2516(4) 0.4857(6) 1. 0 d\nO14 O2- 4 e 0.3542(5) -0.0014(4) 0.4979(6) 1. 0 d\nO15 O2- 4 e 0.2866(5) .0000(4) -0.0066(6) 1. 0 d\nO16 O2- 4 e 0.3257(5) 0.2477(4) -0.0126(6) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTe4+ 4.000\nMo6+ 6.000\nO2- -2.000\n", "composition": {"Mo": 5.0, "O": 16.0, "Te": 1.0}, "description": "", "elements": ["Mo", "O", "Te"], "formula": "Mo5O16Te", "identifiers": {"cod_id": "1001808"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.780(6)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "10.0344(9)", "_cell_length_b": "14.430(1)", "_cell_length_c": "8.1599(5)", "_cell_volume": "1181.4", "_chemical_formula_structural": "Te Mo5 O16", "_chemical_formula_sum": "Mo5 O16 Te", "_chemical_name_systematic": "Tellurium molybdenum oxide (1/5/16)", "_cod_database_code": "1001808", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "303", "_journal_page_last": "307", "_journal_paper_doi": "10.1006/jssc.1996.7256", "_journal_volume": "129", "_journal_year": "1997", "_publ_section_title": "Structure cristalline d'une forme monoclinique de Te Mo5 O16, oxyde a\nvalence mixte conducteur bidimensionnel", "_refine_ls_R_factor_all": "0.029", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/c 1", "_symmetry_space_group_name_Hall": "-P 2ybc"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001808", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 10.0344, "alpha": 90.0, "b": 14.43, "beta": 90.78, "c": 8.1599, "gamma": 90.0}, "space_group": "P 1 21/c 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001809.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001809\nloop_\n_publ_author_name\n'Leclaire, A'\n'Borel, M M'\n'Chardon, J'\n'Raveau, B'\n_publ_section_title\n;\nMixed valent molybdenotungsten monophosphate Rb2 Mo2 W O5 (P O4)3: an\ninterconnected tunnel structure\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              48\n_journal_page_last               53\n_journal_paper_doi               10.1006/jssc.1997.7273\n_journal_volume                  130\n_journal_year                    1997\n_chemical_formula_structural     'Rb2 ((Mo1.983 W1.017) O5 (P O4)3)'\n_chemical_formula_sum            'Mo1.983 O17 P3 Rb2 W1.017'\n_chemical_name_systematic\n;\nRubidium molybdenum tungsten oxide phosphate(V) (2/1.98/1.02/5/3)\n;\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 108.99(2)\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   10.756(2)\n_cell_length_b                   9.493(1)\n_cell_length_c                   15.478(3)\n_cell_volume                     1494.4\n_refine_ls_R_factor_all          0.046\n_cod_database_code               1001809\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nW1 0.0089(4) 0.0006(4) 0.0025(3) 0.0074(4) -0.0007(4) 0.0044(4)\nMo1 0.0089(4) 0.0006(4) 0.0025(3) 0.0074(4) -0.0007(4) 0.0044(4)\nW2 0.0140(5) -0.0021(5) 0.0056(3) 0.0093(5) -0.0016(4) 0.0049(4)\nMo2 0.0140(5) -0.0021(5) 0.0056(3) 0.0093(5) -0.0016(4) 0.0049(4)\nW3 0.0113(6) -0.0001(6) 0.0037(4) 0.0079(6) -0.0017(5) 0.0048(5)\nMo3 0.0113(6) -0.0001(6) 0.0037(4) 0.0079(6) -0.0017(5) 0.0048(5)\nRb1 0.034(1) -0.003(1) 0.0052(7) 0.029(1) 0.0008(9) 0.0170(8)\nP1 0.013(2) .000(2) 0.003(2) 0.005(2) -0.001(1) 0.005(2)\nP2 0.016(2) 0.001(2) 0.006(2) 0.010(2) .000(1) 0.004(2)\nP3 0.016(2) -0.001(2) 0.005(2) 0.012(2) 0.001(2) 0.008(2)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nW1 W6+ 4 e 0.31228(8) 0.1226(1) 0.06091(5) 0.572(9) 0 d\nMo1 Mo6+ 4 e 0.31228(8) 0.1226(1) 0.06091(5) 0.428(9) 0 d\nW2 W6+ 4 e 0.4765(1) 0.2544(1) 0.40162(6) 0.328(8) 0 d\nMo2 Mo6+ 4 e 0.4765(1) 0.2544(1) 0.40162(6) 0.672(8) 0 d\nW3 W5+ 4 e 0.8019(1) 0.1197(1) 0.25667(7) 0.117(7) 0 d\nMo3 Mo5+ 4 e 0.8019(1) 0.1197(1) 0.25667(7) 0.883(7) 0 d\nRb1 Rb1+ 4 e 0.1032(2) 0.3691(2) 0.2107(1) 1. 0 d\nRb2 Rb1+ 4 e 0.208(2) 0.097(2) 0.4927(8) 0.25(2) 0 d\nRb3 Rb1+ 4 e 0.1635(7) 0.1363(7) 0.4937(2) 0.75(2) 0 d\nP1 P5+ 4 e 0.0779(4) 0.5976(4) 0.6219(3) 1. 0 d\nP2 P5+ 4 e 0.4021(4) 0.4034(5) 0.5699(3) 1. 0 d\nP3 P5+ 4 e 0.5381(4) 0.3248(5) 0.2007(3) 1. 0 d\nO1 O2- 4 e 0.250(1) 0.116(1) 0.1496(7) 1. 0 d\nO2 O2- 4 e 0.191(1) 0.217(1) -0.0206(7) 1. 0 d\nO3 O2- 4 e 0.232(1) -0.056(1) 0.0005(7) 1. 0 d\nO4 O2- 4 e 0.421(1) 0.291(1) 0.1144(7) 1. 0 d\nO5 O2- 4 e 0.462(1) -0.006(1) 0.1291(7) 1. 0 d\nO6 O2- 4 e 0.437(1) 0.137(1) -0.0242(7) 1. 0 d\nO7 O2- 4 e 0.312(1) 0.251(1) 0.3543(7) 1. 0 d\nO8 O2- 4 e 0.515(1) 0.081(1) 0.4211(8) 1. 0 d\nO9 O2- 4 e 0.464(1) 0.289(1) 0.5270(7) 1. 0 d\nO10 O2- 4 e 0.515(1) 0.261(1) 0.2840(7) 1. 0 d\nO11 O2- 4 e 0.509(1) 0.471(1) 0.4025(8) 1. 0 d\nO12 O2- 4 e 0.743(1) 0.078(1) 0.3418(8) 1. 0 d\nO13 O2- 4 e 0.711(1) -0.026(1) 0.1659(7) 1. 0 d\nO14 O2- 4 e 0.958(1) -0.015(1) 0.2974(7) 1. 0 d\nO15 O2- 4 e 0.665(1) 0.262(1) 0.1921(7) 1. 0 d\nO16 O2- 4 e 0.929(1) 0.268(1) 0.3228(7) 1. 0 d\nO17 O2- 4 e 0.881(1) 0.172(1) 0.1506(7) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nW6+ 6.000\nMo6+ 6.000\nW5+ 5.000\nMo5+ 5.000\nRb1+ 1.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"Mo": 1.983, "O": 17.0, "P": 3.0, "Rb": 2.0, "W": 1.017}, "description": "", "elements": ["Mo", "O", "P", "Rb", "W"], "formula": "Mo1.983O17P3Rb2W1.017", "identifiers": {"cod_id": "1001809"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "108.99(2)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "10.756(2)", "_cell_length_b": "9.493(1)", "_cell_length_c": "15.478(3)", "_cell_volume": "1494.4", "_chemical_formula_structural": "Rb2 ((Mo1.983 W1.017) O5 (P O4)3)", "_chemical_formula_sum": "Mo1.983 O17 P3 Rb2 W1.017", "_chemical_name_systematic": "Rubidium molybdenum tungsten oxide phosphate(V) (2/1.98/1.02/5/3)", "_cod_database_code": "1001809", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "48", "_journal_page_last": "53", "_journal_paper_doi": "10.1006/jssc.1997.7273", "_journal_volume": "130", "_journal_year": "1997", "_publ_section_title": "Mixed valent molybdenotungsten monophosphate Rb2 Mo2 W O5 (P O4)3: an\ninterconnected tunnel structure", "_refine_ls_R_factor_all": "0.046", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001809", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 10.756, "alpha": 90.0, "b": 9.493, "beta": 108.99, "c": 15.478, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001810.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001810\nloop_\n_publ_author_name\n'Boullay, Ph'\n'Hervieu, M'\n'Raveau, B'\n_publ_section_title\n;\nA new manganite with an original composite tunnel structure: Ba6 Mn24\nO48\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              239\n_journal_page_last               248\n_journal_paper_doi               10.1006/jssc.1997.7412\n_journal_volume                  132\n_journal_year                    1997\n_chemical_formula_structural     'Ba6.3 (Mn24 O48)'\n_chemical_formula_sum            'Ba6.3 Mn24 O48'\n_chemical_name_systematic        'Barium manganese oxide (6.3/24/48)'\n_space_group_IT_number           87\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      87\n_symmetry_space_group_name_Hall  '-I 4'\n_symmetry_space_group_name_H-M   'I 4/m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   18.17299(200)\n_cell_length_b                   18.17299(200)\n_cell_length_c                   2.836(1)\n_cell_volume                     936.6\n_refine_ls_R_factor_all          0.114\n_cod_database_code               1001810\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-y,x,z\ny,-x,z\n-x,-y,-z\nx,y,-z\ny,-x,-z\n-y,x,-z\n1/2+x,1/2+y,1/2+z\n1/2-x,1/2-y,1/2+z\n1/2-y,1/2+x,1/2+z\n1/2+y,1/2-x,1/2+z\n1/2-x,1/2-y,1/2-z\n1/2+x,1/2+y,1/2-z\n1/2+y,1/2-x,1/2-z\n1/2-y,1/2+x,1/2-z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nBa1 0.01(1) 0. 0. 0.01(1) 0. 0.25(2)\nBa2 0.03(1) -0.07(1) 0. 0.03(1) 0. 0.29(2)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nBa1 Ba2+ 2 b 0. 0. 0.5 0.71(3) 0 d\nBa2 Ba2+ 8 h 0.316(2) 0.170(2) 0.5 0.61(1) 0 d\nMn1 Mn3+ 8 h 0.215(1) -0.005(2) 0. 1. 0 d\nMn2 Mn3+ 8 h 0.370(2) -0.006(2) 0.5 1. 0 d\nMn3 Mn3+ 8 h 0.373(2) 0.347(2) 0. 1. 0 d\nO1 O2- 8 h 0.313(4) 0.040(5) 0. 1. 0 d\nO2 O2- 8 h 0.115(5) 0.934(4) 0. 1. 0 d\nO3 O2- 8 h 0.588(6) 0.062(5) 0. 1. 0 d\nO4 O2- 8 h 0.193(5) 0.183(5) 0. 1. 0 d\nO5 O2- 8 h 0.440(4) 0.244(5) 0. 1. 0 d\nO6 O2- 8 h 0.561(5) 0.319(6) 0. 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nBa2+ 2.000\nMn3+ 3.475\nO2- -2.000\n", "composition": {"Ba": 6.3, "Mn": 24.0, "O": 48.0}, "description": "", "elements": ["Ba", "Mn", "O"], "formula": "Ba6.3Mn24O48", "identifiers": {"cod_id": "1001810"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "18.17299(200)", "_cell_length_b": "18.17299(200)", "_cell_length_c": "2.836(1)", "_cell_volume": "936.6", "_chemical_formula_structural": "Ba6.3 (Mn24 O48)", "_chemical_formula_sum": "Ba6.3 Mn24 O48", "_chemical_name_systematic": "Barium manganese oxide (6.3/24/48)", "_cod_database_code": "1001810", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "239", "_journal_page_last": "248", "_journal_paper_doi": "10.1006/jssc.1997.7412", "_journal_volume": "132", "_journal_year": "1997", "_publ_section_title": "A new manganite with an original composite tunnel structure: Ba6 Mn24\nO48", "_refine_ls_R_factor_all": "0.114", "_space_group_IT_number": "87", "_symmetry_Int_Tables_number": "87", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "I 4/m", "_symmetry_space_group_name_Hall": "-I 4"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001810", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 18.17299, "alpha": 90.0, "b": 18.17299, "beta": 90.0, "c": 2.836, "gamma": 90.0}, "space_group": "I 4/m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001811.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001811\nloop_\n_publ_author_name\n'Ledain, S'\n'Leclaire, A'\n'Borel, M M'\n'Raveau, B'\n_publ_section_title\n;\nA sodium molybdenyl monophosphate with an intersecting tunnel\nstructure: Na3 (Mo O)2 (P O4)3\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              249\n_journal_page_last               256\n_journal_paper_doi               10.1006/jssc.1997.7416\n_journal_volume                  132\n_journal_year                    1997\n_chemical_formula_structural     'Na3 (Mo2 P3 O14)'\n_chemical_formula_sum            'Mo2 Na3 O14 P3'\n_chemical_name_systematic        'Trisodium tecto-dimolybdo(V)triphosphate(V)'\n_space_group_IT_number           15\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      15\n_symmetry_space_group_name_Hall  '-C 2yc'\n_symmetry_space_group_name_H-M   'C 1 2/c 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 115.99(1)\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   15.211(2)\n_cell_length_b                   8.9093(8)\n_cell_length_c                   9.362(1)\n_cell_volume                     1140.4\n_refine_ls_R_factor_all          0.036\n_cod_database_code               1001811\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,y,1/2-z\n-x,-y,-z\nx,-y,1/2+z\n1/2+x,1/2+y,z\n1/2-x,1/2+y,1/2-z\n1/2-x,1/2-y,-z\n1/2+x,1/2-y,1/2+z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nMo1 0.0124(4) -0.0017(5) 0.0041(3) 0.0082(3) -0.0004(6) 0.0089(3)\nP1 0.011(1) -0.001(1) 0.0060(9) 0.011(1) -0.001(1) 0.013(1)\nP2 0.007(2) 0. 0.005(1) 0.011(2) 0. 0.012(2)\nNa1 0.038(5) -0.001(3) 0.016(4) 0.022(4) 0.008(4) 0.053(6)\nNa2 0.06(1) -0.018(5) -0.013(9) 0.014(5) 0.009(7) 0.05(1)\nNa3 0.07(2) 0.02(1) 0.11(3) 0.04(1) 0.04(2) 0.21(6)\nNa4 0.05(2) 0.02(2) 0.03(2) 0.04(2) .00(2) 0.03(2)\nO1 0.026(4) -0.005(3) 0.004(4) 0.011(3) -0.002(3) 0.026(4)\nO2 0.032(4) 0.005(4) .000(3) 0.010(3) 0.006(4) 0.015(3)\nO3 0.021(4) -0.009(3) 0.021(3) 0.019(4) 0.001(3) 0.035(4)\nO4 0.041(5) -0.005(3) 0.037(4) 0.022(5) -0.006(4) 0.048(5)\nO5 0.023(4) 0.001(3) .000(3) 0.010(3) 0.005(3) 0.010(3)\nO6 0.029(4) -0.004(3) 0.010(3) 0.012(3) 0.003(3) 0.009(3)\nO7 0.007(3) 0.002(3) -0.004(3) 0.031(4) 0.009(3) 0.035(4)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo5+ 8 f 0.16593(6) 0.0696(1) 0.1178(1) 1. 0 d\nP1 P5+ 8 f 0.1715(2) 0.4415(3) 0.0380(3) 1. 0 d\nP2 P5+ 4 e 0. -0.0121(4) 0.25 1. 0 d\nNa1 Na1+ 8 f 0.4358(5) 0.1627(9) 0.337(1) 0.71(2) 0 d\nNa2 Na1+ 8 f -0.0310(9) 0.331(1) 0.267(2) 0.42(1) 0 d\nNa3 Na1+ 8 f -0.030(2) 0.308(2) -0.019(7) 0.25(2) 0 d\nNa4 Na1+ 8 f 0.200(2) 0.267(4) 0.426(4) 0.14(1) 0 d\nO1 O2- 8 f 0.1448(5) 0.8853(7) 0.0846(8) 1. 0 d\nO2 O2- 8 f 0.2681(4) 0.0645(8) 0.3419(7) 1. 0 d\nO3 O2- 8 f 0.0609(5) 0.0936(8) 0.2013(8) 1. 0 d\nO4 O2- 8 f 0.2760(5) 0.1017(8) 0.0630(9) 1. 0 d\nO5 O2- 8 f 0.0624(5) 0.1176(6) 0.8857(7) 1. 0 d\nO6 O2- 8 f 0.1646(6) 0.3040(6) 0.1323(8) 1. 0 d\nO7 O2- 8 f 0.0727(4) 0.5030(8) -0.0679(9) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo5+ 4.980\nP5+ 5.000\nNa1+ 1.000\nO2- -2.000\n", "composition": {"Mo": 2.0, "Na": 3.0, "O": 14.0, "P": 3.0}, "description": "", "elements": ["Mo", "Na", "O", "P"], "formula": "Mo2Na3O14P3", "identifiers": {"cod_id": "1001811"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "115.99(1)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "15.211(2)", "_cell_length_b": "8.9093(8)", "_cell_length_c": "9.362(1)", "_cell_volume": "1140.4", "_chemical_formula_structural": "Na3 (Mo2 P3 O14)", "_chemical_formula_sum": "Mo2 Na3 O14 P3", "_chemical_name_systematic": "Trisodium tecto-dimolybdo(V)triphosphate(V)", "_cod_database_code": "1001811", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "249", "_journal_page_last": "256", "_journal_paper_doi": "10.1006/jssc.1997.7416", "_journal_volume": "132", "_journal_year": "1997", "_publ_section_title": "A sodium molybdenyl monophosphate with an intersecting tunnel\nstructure: Na3 (Mo O)2 (P O4)3", "_refine_ls_R_factor_all": "0.036", "_space_group_IT_number": "15", "_symmetry_Int_Tables_number": "15", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "C 1 2/c 1", "_symmetry_space_group_name_Hall": "-C 2yc"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001811", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 15.211, "alpha": 90.0, "b": 8.9093, "beta": 115.99, "c": 9.362, "gamma": 90.0}, "space_group": "C 1 2/c 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001812.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001812\nloop_\n_publ_author_name\n'Nguyen, N'\n'Groult, D'\n'Boullay, P'\n'Michel, C'\n'Raveau, B'\n_publ_section_title\n;\nNew mixed valent ferrites (Tl1.5 Hg0.5) Sr3-x Bax Fe2 O9-d (0<x<2) with\nthe Tl-2212-type structure\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              308\n_journal_page_last               314\n_journal_paper_doi               10.1006/jssc.1997.7464\n_journal_volume                  132\n_journal_year                    1997\n_chemical_formula_analytical     '(Tl1.5 Hg0.5) Sr2 Ba Fe2 O8.75'\n_chemical_formula_structural     '(Tl1.402 Hg0.467) Sr2 Ba Fe2 O8.75'\n_chemical_formula_sum            'Ba Fe2 Hg0.467 O8.75 Sr2 Tl1.402'\n_chemical_name_systematic\n;\nThallium mercury strontium barium iron oxide (1.4/0.47/2/1/2/8.75)\n;\n_space_group_IT_number           139\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      139\n_symmetry_space_group_name_Hall  '-I 4 2'\n_symmetry_space_group_name_H-M   'I 4/m m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   3.8445(1)\n_cell_length_b                   3.8445(1)\n_cell_length_c                   30.09799(100)\n_cell_volume                     444.9\n_refine_ls_R_factor_all          0.073\n_cod_original_formula_sum        'Ba Fe2 Hg.467 O8.75 Sr2 Tl1.402'\n_cod_database_code               1001812\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\n-y,x,z\ny,-x,z\ny,x,z\n-y,-x,z\n-x,-y,-z\nx,y,-z\nx,-y,-z\n-x,y,-z\ny,-x,-z\n-y,x,-z\n-y,-x,-z\ny,x,-z\n1/2+x,1/2+y,1/2+z\n1/2-x,1/2-y,1/2+z\n1/2-x,1/2+y,1/2+z\n1/2+x,1/2-y,1/2+z\n1/2-y,1/2+x,1/2+z\n1/2+y,1/2-x,1/2+z\n1/2+y,1/2+x,1/2+z\n1/2-y,1/2-x,1/2+z\n1/2-x,1/2-y,1/2-z\n1/2+x,1/2+y,1/2-z\n1/2+x,1/2-y,1/2-z\n1/2-x,1/2+y,1/2-z\n1/2+y,1/2-x,1/2-z\n1/2-y,1/2+x,1/2-z\n1/2-y,1/2-x,1/2-z\n1/2+y,1/2+x,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTl1 Tl3+ 4 e 0. 0. 0.2862(1) 0.701(11) 0 d\nHg1 Hg2+ 4 e 0. 0. 0.2862(1) 0.234(4) 0 d\nBa1 Ba2+ 4 e 0. 0. 0.1300(2) 0.30(1) 0 d\nSr1 Sr2+ 4 e 0. 0. 0.1300(2) 0.70(1) 0 d\nBa2 Ba2+ 2 a 0. 0. 0. 0.40(2) 0 d\nSr2 Sr2+ 2 a 0. 0. 0. 0.60(2) 0 d\nFe1 Fe3+ 4 e 0. 0. 0.4360(3) 1. 0 d\nO1 O2- 2 b 0. 0. 0.5 1. 0 d\nO2 O2- 4 e 0. 0. 0.354(1) 1. 0 d\nO3 O2- 16 n 0.11(2) 0. 0.221(2) 0.219(13) 0 d\nO4 O2- 8 g 0. 0.5 0.4277(7) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTl3+ 3.000\nHg2+ 2.000\nBa2+ 2.000\nSr2+ 2.000\nFe3+ 3.180\nO2- -2.000\n", "composition": {"Ba": 1.0, "Fe": 2.0, "Hg": 0.467, "O": 8.75, "Sr": 2.0, "Tl": 1.402}, "description": "", "elements": ["Ba", "Fe", "Hg", "O", "Sr", "Tl"], "formula": "BaFe2Hg0.467O8.75Sr2Tl1.402", "identifiers": {"cod_id": "1001812"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "3.8445(1)", "_cell_length_b": "3.8445(1)", "_cell_length_c": "30.09799(100)", "_cell_volume": "444.9", "_chemical_formula_analytical": "(Tl1.5 Hg0.5) Sr2 Ba Fe2 O8.75", "_chemical_formula_structural": "(Tl1.402 Hg0.467) Sr2 Ba Fe2 O8.75", "_chemical_formula_sum": "Ba Fe2 Hg0.467 O8.75 Sr2 Tl1.402", "_chemical_name_systematic": "Thallium mercury strontium barium iron oxide (1.4/0.47/2/1/2/8.75)", "_cod_database_code": "1001812", "_cod_original_formula_sum": "Ba Fe2 Hg.467 O8.75 Sr2 Tl1.402", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "308", "_journal_page_last": "314", "_journal_paper_doi": "10.1006/jssc.1997.7464", "_journal_volume": "132", "_journal_year": "1997", "_publ_section_title": "New mixed valent ferrites (Tl1.5 Hg0.5) Sr3-x Bax Fe2 O9-d (0<x<2) with\nthe Tl-2212-type structure", "_refine_ls_R_factor_all": "0.073", "_space_group_IT_number": "139", "_symmetry_Int_Tables_number": "139", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "I 4/m m m", "_symmetry_space_group_name_Hall": "-I 4 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001812", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 3.8445, "alpha": 90.0, "b": 3.8445, "beta": 90.0, "c": 30.09799, "gamma": 90.0}, "space_group": "I 4/m m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001813.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001813\nloop_\n_publ_author_name\n'Borel, M M'\n'Leclaire, A'\n'Chardon, J'\n'Provost, J'\n'Rebbah, H'\n'Raveau, B'\n_publ_section_title\n;\nA V(IV) tetraphosphate with a tunnel structure K2 (V O)2 P4 O13\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              41\n_journal_page_last               46\n_journal_paper_doi               10.1006/jssc.1997.7404\n_journal_volume                  132\n_journal_year                    1997\n_chemical_formula_structural     'K2 (V2 P4 O15)'\n_chemical_formula_sum            'K2 O15 P4 V2'\n_chemical_name_systematic\n;\nDipotassium tecto-divanado(IV)tetraphosphate(V)\n;\n_space_group_IT_number           61\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      61\n_symmetry_space_group_name_Hall  '-P 2ac 2ab'\n_symmetry_space_group_name_H-M   'P b c a'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            8\n_cell_length_a                   22.181(2)\n_cell_length_b                   11.564(1)\n_cell_length_c                   9.548(1)\n_cell_volume                     2449.1\n_refine_ls_R_factor_all          0.043\n_cod_database_code               1001813\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,-z\n-x,1/2+y,1/2-z\n1/2-x,-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,z\nx,1/2-y,1/2+z\n1/2+x,y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nV1 V4+ 8 c 0.0304(1) 0.1198(2) 0.2578(2) 1. 0 d\nV2 V4+ 8 c 0.22498(9) -0.0687(2) -0.0163(2) 1. 0 d\nP1 P5+ 8 c 0.0299(1) 0.3814(3) 0.1254(3) 1. 0 d\nP2 P5+ 8 c 0.1131(1) 0.5596(2) 0.2191(3) 1. 0 d\nP3 P5+ 8 c 0.3086(1) 0.1510(2) -0.0201(3) 1. 0 d\nP4 P5+ 8 c 0.1675(1) 0.0270(2) 0.2708(3) 1. 0 d\nK1 K1+ 8 c -0.0619(1) 0.1544(2) -0.0661(3) 1. 0 d\nK2 K1+ 8 c 0.1351(1) 0.1998(2) -0.0365(3) 1. 0 d\nO1 O2- 8 c 0.0361(4) 0.0856(6) 0.0959(7) 1. 0 d\nO2 O2- 8 c 0.0204(3) -0.0394(6) 0.3326(7) 1. 0 d\nO3 O2- 8 c 0.1190(3) 0.1151(6) 0.2973(7) 1. 0 d\nO4 O2- 8 c 0.0416(3) 0.2917(6) 0.2393(8) 1. 0 d\nO5 O2- 8 c -0.0608(3) 0.1418(5) 0.2559(8) 1. 0 d\nO6 O2- 8 c 0.0239(3) 0.1714(5) 0.4821(7) 1. 0 d\nO7 O2- 8 c 0.2759(3) 0.8834(7) 0.0824(7) 1. 0 d\nO8 O2- 8 c 0.2712(3) -0.0729(6) 0.8050(7) 1. 0 d\nO9 O2- 8 c 0.1626(3) -0.0253(6) 0.1262(8) 1. 0 d\nO10 O2- 8 c 0.1839(3) 0.7760(6) -0.0516(8) 1. 0 d\nO11 O2- 8 c 0.2459(3) 0.1038(5) -0.0141(7) 1. 0 d\nO12 O2- 8 c 0.1446(3) -0.0163(6) 0.8443(7) 1. 0 d\nO13 O2- 8 c 0.0915(3) 0.4573(6) 0.1211(8) 1. 0 d\nO14 O2- 8 c 0.3410(3) 0.1299(7) 0.1257(8) 1. 0 d\nO15 O2- 8 c 0.3470(3) 0.0796(6) 0.8751(8) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nV4+ 4.000\nP5+ 5.000\nK1+ 1.000\nO2- -2.000\n", "composition": {"K": 2.0, "O": 15.0, "P": 4.0, "V": 2.0}, "description": "", "elements": ["K", "O", "P", "V"], "formula": "K2O15P4V2", "identifiers": {"cod_id": "1001813"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "8", "_cell_length_a": "22.181(2)", "_cell_length_b": "11.564(1)", "_cell_length_c": "9.548(1)", "_cell_volume": "2449.1", "_chemical_formula_structural": "K2 (V2 P4 O15)", "_chemical_formula_sum": "K2 O15 P4 V2", "_chemical_name_systematic": "Dipotassium tecto-divanado(IV)tetraphosphate(V)", "_cod_database_code": "1001813", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "41", "_journal_page_last": "46", "_journal_paper_doi": "10.1006/jssc.1997.7404", "_journal_volume": "132", "_journal_year": "1997", "_publ_section_title": "A V(IV) tetraphosphate with a tunnel structure K2 (V O)2 P4 O13", "_refine_ls_R_factor_all": "0.043", "_space_group_IT_number": "61", "_symmetry_Int_Tables_number": "61", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "P b c a", "_symmetry_space_group_name_Hall": "-P 2ac 2ab"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001813", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 22.181, "alpha": 90.0, "b": 11.564, "beta": 90.0, "c": 9.548, "gamma": 90.0}, "space_group": "P b c a"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001814.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001814\nloop_\n_publ_author_name\n'Hervieu, M'\n'Michel, C'\n'Pelloquin, D'\n'Maignan, A'\n'Raveau, B'\n_publ_section_title\n;\nA bismuth manganite with the \"2212\" structure: Bi2-x Pbx Sr1.5 Ca1.5\nMn2 O9-d\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              420\n_journal_page_last               431\n_journal_paper_doi               10.1006/jssc.1997.7484\n_journal_volume                  132\n_journal_year                    1997\n_chemical_formula_structural     '(Bi1.5 Pb0.5) (Sr1.53 Ca1.47) (Mn2 O9)'\n_chemical_formula_sum            'Bi1.5 Ca1.47 Mn2 O9 Pb0.5 Sr1.53'\n_chemical_name_systematic\n;\nBismuth lead strontium calcium manganese oxide (1.5/0.5/1.53/1.47/2/9)\n;\n_space_group_IT_number           67\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      67\n_symmetry_space_group_name_Hall  '-A 2b 2b'\n_symmetry_space_group_name_H-M   'A b m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   5.3594(1)\n_cell_length_b                   5.3443(1)\n_cell_length_c                   30.976(4)\n_cell_volume                     887.2\n_refine_ls_R_factor_all          0.12\n_cod_original_formula_sum        'Bi1.5 Ca1.47 Mn2 O9 Pb.5 Sr1.53'\n_cod_database_code               1001814\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,y,-z\n-x,1/2-y,z\nx,1/2-y,-z\n-x,-y,-z\nx,-y,z\nx,1/2+y,-z\n-x,1/2+y,z\nx,1/2+y,1/2+z\n-x,1/2+y,1/2-z\n-x,-y,1/2+z\nx,-y,1/2-z\n-x,1/2-y,1/2-z\nx,1/2-y,1/2+z\nx,y,1/2-z\n-x,y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nBi1 Bi3+ 8 m 0.761(1) 0. 0.0493(1) 0.75 0 d\nPb1 Pb2+ 8 m 0.761(1) 0. 0.0493(1) 0.25 0 d\nSr1 Sr2+ 8 m 0.75 0.5 0.1296(4) 0.35 0 d\nCa1 Ca2+ 8 m 0.75 0.5 0.1296(4) 0.65 0 d\nSr2 Sr2+ 4 e 0.75 0.5 0.25 0.83 0 d\nCa2 Ca2+ 4 e 0.75 0.5 0.25 0.17 0 d\nMn1 Mn3+ 8 m 0.761(5) 0. 0.1873(4) 1. 0 d\nO1 O2- 8 m 0.871(8) 0.5 0.0493(1) 1. 0 d\nO2 O2- 8 m 0.75 0. 0.119(1) 1. 0 d\nO3 O2- 8 k 0.5 0.25 0.1803(8) 1. 0 d\nO4 O2- 8 j 0. 0.25 0.1803(8) 1. 0 d\nO5 O2- 4 g 0.75 0. 0.25 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nBi3+ 3.000\nPb2+ 2.000\nSr2+ 2.000\nCa2+ 2.000\nMn3+ 3.250\nO2- -2.000\n", "composition": {"Bi": 1.5, "Ca": 1.47, "Mn": 2.0, "O": 9.0, "Pb": 0.5, "Sr": 1.53}, "description": "", "elements": ["Bi", "Ca", "Mn", "O", "Pb", "Sr"], "formula": "Bi1.5Ca1.47Mn2O9Pb0.5Sr1.53", "identifiers": {"cod_id": "1001814"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "5.3594(1)", "_cell_length_b": "5.3443(1)", "_cell_length_c": "30.976(4)", "_cell_volume": "887.2", "_chemical_formula_structural": "(Bi1.5 Pb0.5) (Sr1.53 Ca1.47) (Mn2 O9)", "_chemical_formula_sum": "Bi1.5 Ca1.47 Mn2 O9 Pb0.5 Sr1.53", "_chemical_name_systematic": "Bismuth lead strontium calcium manganese oxide (1.5/0.5/1.53/1.47/2/9)", "_cod_database_code": "1001814", "_cod_original_formula_sum": "Bi1.5 Ca1.47 Mn2 O9 Pb.5 Sr1.53", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "420", "_journal_page_last": "431", "_journal_paper_doi": "10.1006/jssc.1997.7484", "_journal_volume": "132", "_journal_year": "1997", "_publ_section_title": "A bismuth manganite with the \"2212\" structure: Bi2-x Pbx Sr1.5 Ca1.5\nMn2 O9-d", "_refine_ls_R_factor_all": "0.12", "_space_group_IT_number": "67", "_symmetry_Int_Tables_number": "67", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "A b m m", "_symmetry_space_group_name_Hall": "-A 2b 2b"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001814", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 5.3594, "alpha": 90.0, "b": 5.3443, "beta": 90.0, "c": 30.976, "gamma": 90.0}, "space_group": "A b m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001815.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001815\nloop_\n_publ_author_name\n'Ledain, S'\n'Leclaire, A'\n'Borel, M M'\n'Provost, J'\n'Raveau, B'\n_publ_section_title\n;\nA mixed valent molybdenum monophosphate with a bidimensional connection\nof Mo O6 octahedra : Li3 Mo3 O5 (P O4)3\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              391\n_journal_page_last               399\n_journal_paper_doi               10.1006/jssc.1997.7482\n_journal_volume                  133\n_journal_year                    1997\n_chemical_formula_structural     'Li3 (Mo3 O5 (P O4)3)'\n_chemical_formula_sum            'Li3 Mo3 O17 P3'\n_chemical_name_systematic\n;\nTrilithium tecto-pentaoxotris(phosphato(V))trimolybdate\n;\n_space_group_IT_number           2\n_symmetry_cell_setting           triclinic\n_symmetry_Int_Tables_number      2\n_symmetry_space_group_name_Hall  '-P 1'\n_symmetry_space_group_name_H-M   'P -1'\n_cell_angle_alpha                90.26(1)\n_cell_angle_beta                 96.87(1)\n_cell_angle_gamma                89.67(1)\n_cell_formula_units_Z            4\n_cell_length_a                   11.946(2)\n_cell_length_b                   12.716(2)\n_cell_length_c                   8.274(1)\n_cell_volume                     1247.8\n_refine_ls_R_factor_all          0.036\n_cod_database_code               1001815\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo5+ 2 i 0.01512(6) 0.11443(6) 0.2432(1) 1. 0 d\nMo2 Mo5+ 2 i 0.98654(6) 0.61433(6) 0.2598(1) 1. 0 d\nMo3 Mo5+ 2 i 0.47862(7) 0.61937(6) 0.1838(1) 1. 0 d\nMo4 Mo6+ 2 i 0.60568(6) 0.87233(5) 0.1510(1) 1. 0 d\nMo5 Mo6+ 2 i 0.39953(6) 0.37028(5) 0.34479(9) 1. 0 d\nMo6 Mo5+ 2 i 0.52314(7) 0.11880(6) 0.3206(1) 1. 0 d\nP1 P5+ 2 i 0.7322(2) 0.4038(2) 0.5956(3) 1. 0 d\nP2 P5+ 2 i -0.0546(2) 0.3621(2) 0.1420(3) 1. 0 d\nP3 P5+ 2 i 0.0546(2) 0.8614(2) 0.3582(3) 1. 0 d\nP4 P5+ 2 i 0.2716(2) 0.1558(2) 0.4417(3) 1. 0 d\nP5 P5+ 2 i 0.2725(2) 0.3515(2) -0.0582(3) 1. 0 d\nP6 P5+ 2 i 0.7357(2) 0.0940(2) 0.1005(3) 1. 0 d\nO1 O2- 2 i 0.0742(6) 0.0924(6) 0.074(1) 1. 0 d\nO2 O2- 2 i -0.0649(6) 0.1536(5) 0.4557(9) 1. 0 d\nO3 O2- 2 i 0.8568(6) 0.1346(5) 0.1374(9) 1. 0 d\nO4 O2- 2 i 0.1586(6) 0.1050(5) 0.3959(9) 1. 0 d\nO5 O2- 2 i 0.0250(5) 0.2747(5) 0.2306(8) 1. 0 d\nO6 O2- 2 i -0.0144(5) -0.0365(5) 0.3029(8) 1. 0 d\nO7 O2- 2 i -0.0737(6) 0.5935(5) 0.4302(9) 1. 0 d\nO8 O2- 2 i 0.0660(6) 0.6535(5) 0.0438(9) 1. 0 d\nO9 O2- 2 i 0.0173(6) 0.4632(5) 0.1981(9) 1. 0 d\nO10 O2- 2 i 0.1447(6) 0.6314(5) 0.3650(9) 1. 0 d\nO11 O2- 2 i -0.0255(6) 0.7748(5) 0.2707(9) 1. 0 d\nO12 O2- 2 i 0.8452(6) 0.6050(5) 0.1058(9) 1. 0 d\nO13 O2- 2 i 0.4232(6) 0.6050(6) -0.011(1) 1. 0 d\nO14 O2- 2 i 0.5459(6) 0.6367(5) 0.4559(9) 1. 0 d\nO15 O2- 2 i 0.3295(5) 0.6463(5) 0.2668(8) 1. 0 d\nO16 O2- 2 i 0.6456(6) 0.5912(5) 0.1635(8) 1. 0 d\nO17 O2- 2 i 0.4786(6) 0.4788(5) 0.2753(8) 1. 0 d\nO18 O2- 2 i 0.5173(6) 0.7611(5) 0.1917(9) 1. 0 d\nO19 O2- 2 i 0.5498(6) 0.8937(5) -0.046(1) 1. 0 d\nO20 O2- 2 i 0.6986(6) 0.8450(5) 0.3775(9) 1. 0 d\nO21 O2- 2 i 0.5387(6) 0.9764(5) 0.2628(9) 1. 0 d\nO22 O2- 2 i 0.7375(6) 0.9742(5) 0.1279(9) 1. 0 d\nO23 O2- 2 i 0.7271(5) 0.7675(5) 0.0873(8) 1. 0 d\nO24 O2- 2 i 0.3049(7) 0.3778(6) 0.116(1) 1. 0 d\nO25 O2- 2 i 0.2686(6) 0.2707(5) 0.3784(9) 1. 0 d\nO26 O2- 2 i 0.4751(5) 0.2615(5) 0.2708(8) 1. 0 d\nO27 O2- 2 i 0.2739(6) 0.4752(5) 0.3916(9) 1. 0 d\nO28 O2- 2 i 0.5806(6) 0.1251(6) 0.516(1) 1. 0 d\nO29 O2- 2 i 0.3589(5) 0.0893(5) 0.3565(8) 1. 0 d\nO30 O2- 2 i 0.6692(5) 0.1488(5) 0.2291(8) 1. 0 d\nO31 O2- 2 i 0.6862(6) 0.3640(5) 0.4304(9) 1. 0 d\nO32 O2- 2 i 0.8320(6) 0.3620(5) 0.200(1) 1. 0 d\nO33 O2- 2 i 0.1680(6) 0.8599(6) 0.298(1) 1. 0 d\nO34 O2- 2 i 0.6899(6) 0.1249(5) -0.0699(9) 1. 0 d\nLi1 Li1+ 2 i 0.142(2) 0.377(2) 0.343(3) 1. 0 d\nLi2 Li1+ 2 i 0.860(2) 0.872(1) 0.155(4) 1. 0 d\nLi3 Li1+ 2 i 0.795(2) 0.254(2) 0.355(3) 1. 0 d\nLi4 Li1+ 2 i 0.692(2) 0.434(2) 0.229(3) 1. 0 d\nLi5 Li1+ 2 i 0.303(2) -0.065(2) 0.278(3) 1. 0 d\nLi6 Li1+ 2 i 0.206(2) 0.754(2) 0.145(4) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo5+ 5.000\nMo6+ 6.000\nP5+ 5.000\nO2- -2.000\nLi1+ 1.000\n", "composition": {"Li": 3.0, "Mo": 3.0, "O": 17.0, "P": 3.0}, "description": "", "elements": ["Li", "Mo", "O", "P"], "formula": "Li3Mo3O17P3", "identifiers": {"cod_id": "1001815"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90.26(1)", "_cell_angle_beta": "96.87(1)", "_cell_angle_gamma": "89.67(1)", "_cell_formula_units_Z": "4", "_cell_length_a": "11.946(2)", "_cell_length_b": "12.716(2)", "_cell_length_c": "8.274(1)", "_cell_volume": "1247.8", "_chemical_formula_structural": "Li3 (Mo3 O5 (P O4)3)", "_chemical_formula_sum": "Li3 Mo3 O17 P3", "_chemical_name_systematic": "Trilithium tecto-pentaoxotris(phosphato(V))trimolybdate", "_cod_database_code": "1001815", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "391", "_journal_page_last": "399", "_journal_paper_doi": "10.1006/jssc.1997.7482", "_journal_volume": "133", "_journal_year": "1997", "_publ_section_title": "A mixed valent molybdenum monophosphate with a bidimensional connection\nof Mo O6 octahedra : Li3 Mo3 O5 (P O4)3", "_refine_ls_R_factor_all": "0.036", "_space_group_IT_number": "2", "_symmetry_Int_Tables_number": "2", "_symmetry_cell_setting": "triclinic", "_symmetry_space_group_name_H-M": "P -1", "_symmetry_space_group_name_Hall": "-P 1"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001815", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "triclinic", "lattice": {"a": 11.946, "alpha": 90.26, "b": 12.716, "beta": 96.87, "c": 8.274, "gamma": 89.67}, "space_group": "P -1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $\n#$Revision: 282068 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001816.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001816\nloop_\n_publ_author_name\n'Gasperin, M'\n_publ_section_title\n;\nSynthese et identification de deux oxydes doubles de tantale et d'etain.\n;\n_journal_coden_ASTM              COREAF\n_journal_name_full\n;\nComptes Rendus Hebdomadaires des Seances de l'Academie des Sciences\n(1884 - 1965)\n;\n_journal_page_first              2340\n_journal_page_last               2342\n_journal_volume                  240\n_journal_year                    1955\n_chemical_compound_source        synthetic\n_chemical_formula_structural     'Pb2 Sb2 O7'\n_chemical_formula_sum            'O7 Pb2 Sb2'\n_chemical_name_mineral           Bindheimite\n_chemical_name_systematic        'Lead diantimonate'\n_space_group_IT_number           227\n_symmetry_cell_setting           cubic\n_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'\n_symmetry_space_group_name_H-M   'F d -3 m :1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            8\n_cell_length_a                   10.4\n_cell_length_b                   10.4\n_cell_length_c                   10.4\n_cell_volume                     1124.9\n_database_code_amcsd             0012250\n_exptl_crystal_density_diffrn    9.092\n_cod_original_sg_symbol_H-M      'F d -3 m S'\n_cod_database_code               1001816\nloop_\n_space_group_symop_operation_xyz\nx,y,z\ny,z,x\nz,x,y\nx,z,y\ny,x,z\nz,y,x\nx,-y,-z\ny,-z,-x\nz,-x,-y\nx,-z,-y\ny,-x,-z\nz,-y,-x\n-x,y,-z\n-y,z,-x\n-z,x,-y\n-x,z,-y\n-y,x,-z\n-z,y,-x\n-x,-y,z\n-y,-z,x\n-z,-x,y\n-x,-z,y\n-y,-x,z\n-z,-y,x\n1/4-x,1/4-y,1/4-z\n1/4-y,1/4-z,1/4-x\n1/4-z,1/4-x,1/4-y\n1/4-x,1/4-z,1/4-y\n1/4-y,1/4-x,1/4-z\n1/4-z,1/4-y,1/4-x\n1/4-x,1/4+y,1/4+z\n1/4-y,1/4+z,1/4+x\n1/4-z,1/4+x,1/4+y\n1/4-x,1/4+z,1/4+y\n1/4-y,1/4+x,1/4+z\n1/4-z,1/4+y,1/4+x\n1/4+x,1/4-y,1/4+z\n1/4+y,1/4-z,1/4+x\n1/4+z,1/4-x,1/4+y\n1/4+x,1/4-z,1/4+y\n1/4+y,1/4-x,1/4+z\n1/4+z,1/4-y,1/4+x\n1/4+x,1/4+y,1/4-z\n1/4+y,1/4+z,1/4-x\n1/4+z,1/4+x,1/4-y\n1/4+x,1/4+z,1/4-y\n1/4+y,1/4+x,1/4-z\n1/4+z,1/4+y,1/4-x\nx,1/2+y,1/2+z\n1/2+x,y,1/2+z\n1/2+x,1/2+y,z\ny,1/2+z,1/2+x\n1/2+y,z,1/2+x\n1/2+y,1/2+z,x\nz,1/2+x,1/2+y\n1/2+z,x,1/2+y\n1/2+z,1/2+x,y\nx,1/2+z,1/2+y\n1/2+x,z,1/2+y\n1/2+x,1/2+z,y\ny,1/2+x,1/2+z\n1/2+y,x,1/2+z\n1/2+y,1/2+x,z\nz,1/2+y,1/2+x\n1/2+z,y,1/2+x\n1/2+z,1/2+y,x\nx,1/2-y,1/2-z\n1/2+x,-y,1/2-z\n1/2+x,1/2-y,-z\ny,1/2-z,1/2-x\n1/2+y,-z,1/2-x\n1/2+y,1/2-z,-x\nz,1/2-x,1/2-y\n1/2+z,-x,1/2-y\n1/2+z,1/2-x,-y\nx,1/2-z,1/2-y\n1/2+x,-z,1/2-y\n1/2+x,1/2-z,-y\ny,1/2-x,1/2-z\n1/2+y,-x,1/2-z\n1/2+y,1/2-x,-z\nz,1/2-y,1/2-x\n1/2+z,-y,1/2-x\n1/2+z,1/2-y,-x\n-x,1/2+y,1/2-z\n1/2-x,y,1/2-z\n1/2-x,1/2+y,-z\n-y,1/2+z,1/2-x\n1/2-y,z,1/2-x\n1/2-y,1/2+z,-x\n-z,1/2+x,1/2-y\n1/2-z,x,1/2-y\n1/2-z,1/2+x,-y\n-x,1/2+z,1/2-y\n1/2-x,z,1/2-y\n1/2-x,1/2+z,-y\n-y,1/2+x,1/2-z\n1/2-y,x,1/2-z\n1/2-y,1/2+x,-z\n-z,1/2+y,1/2-x\n1/2-z,y,1/2-x\n1/2-z,1/2+y,-x\n-x,1/2-y,1/2+z\n1/2-x,-y,1/2+z\n1/2-x,1/2-y,z\n-y,1/2-z,1/2+x\n1/2-y,-z,1/2+x\n1/2-y,1/2-z,x\n-z,1/2-x,1/2+y\n1/2-z,-x,1/2+y\n1/2-z,1/2-x,y\n-x,1/2-z,1/2+y\n1/2-x,-z,1/2+y\n1/2-x,1/2-z,y\n-y,1/2-x,1/2+z\n1/2-y,-x,1/2+z\n1/2-y,1/2-x,z\n-z,1/2-y,1/2+x\n1/2-z,-y,1/2+x\n1/2-z,1/2-y,x\n1/4-x,3/4-y,3/4-z\n3/4-x,1/4-y,3/4-z\n3/4-x,3/4-y,1/4-z\n1/4-y,3/4-z,3/4-x\n3/4-y,1/4-z,3/4-x\n3/4-y,3/4-z,1/4-x\n1/4-z,3/4-x,3/4-y\n3/4-z,1/4-x,3/4-y\n3/4-z,3/4-x,1/4-y\n1/4-x,3/4-z,3/4-y\n3/4-x,1/4-z,3/4-y\n3/4-x,3/4-z,1/4-y\n1/4-y,3/4-x,3/4-z\n3/4-y,1/4-x,3/4-z\n3/4-y,3/4-x,1/4-z\n1/4-z,3/4-y,3/4-x\n3/4-z,1/4-y,3/4-x\n3/4-z,3/4-y,1/4-x\n1/4-x,3/4+y,3/4+z\n3/4-x,1/4+y,3/4+z\n3/4-x,3/4+y,1/4+z\n1/4-y,3/4+z,3/4+x\n3/4-y,1/4+z,3/4+x\n3/4-y,3/4+z,1/4+x\n1/4-z,3/4+x,3/4+y\n3/4-z,1/4+x,3/4+y\n3/4-z,3/4+x,1/4+y\n1/4-x,3/4+z,3/4+y\n3/4-x,1/4+z,3/4+y\n3/4-x,3/4+z,1/4+y\n1/4-y,3/4+x,3/4+z\n3/4-y,1/4+x,3/4+z\n3/4-y,3/4+x,1/4+z\n1/4-z,3/4+y,3/4+x\n3/4-z,1/4+y,3/4+x\n3/4-z,3/4+y,1/4+x\n1/4+x,3/4-y,3/4+z\n3/4+x,1/4-y,3/4+z\n3/4+x,3/4-y,1/4+z\n1/4+y,3/4-z,3/4+x\n3/4+y,1/4-z,3/4+x\n3/4+y,3/4-z,1/4+x\n1/4+z,3/4-x,3/4+y\n3/4+z,1/4-x,3/4+y\n3/4+z,3/4-x,1/4+y\n1/4+x,3/4-z,3/4+y\n3/4+x,1/4-z,3/4+y\n3/4+x,3/4-z,1/4+y\n1/4+y,3/4-x,3/4+z\n3/4+y,1/4-x,3/4+z\n3/4+y,3/4-x,1/4+z\n1/4+z,3/4-y,3/4+x\n3/4+z,1/4-y,3/4+x\n3/4+z,3/4-y,1/4+x\n1/4+x,3/4+y,3/4-z\n3/4+x,1/4+y,3/4-z\n3/4+x,3/4+y,1/4-z\n1/4+y,3/4+z,3/4-x\n3/4+y,1/4+z,3/4-x\n3/4+y,3/4+z,1/4-x\n1/4+z,3/4+x,3/4-y\n3/4+z,1/4+x,3/4-y\n3/4+z,3/4+x,1/4-y\n1/4+x,3/4+z,3/4-y\n3/4+x,1/4+z,3/4-y\n3/4+x,3/4+z,1/4-y\n1/4+y,3/4+x,3/4-z\n3/4+y,1/4+x,3/4-z\n3/4+y,3/4+x,1/4-z\n1/4+z,3/4+y,3/4-x\n3/4+z,1/4+y,3/4-x\n3/4+z,3/4+y,1/4-x\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nSb1 Sb5+ 16 c 0.125 0.125 0.125 1. 0 d\nPb1 Pb2+ 16 d 0.625 0.625 0.625 1. 0 d\nO1 O2- 8 b 0.5 0.5 0.5 1. 0 d\nO2 O2- 48 f 0.20(1) 0. 0. 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nSb5+ 5.000\nPb2+ 2.000\nO2- -2.000\nloop_\n_cod_related_entry_id\n_cod_related_entry_database\n_cod_related_entry_code\n1 AMCSD 0012250\n", "composition": {"O": 7.0, "Pb": 2.0, "Sb": 2.0}, "description": "", "elements": ["O", "Pb", "Sb"], "formula": "O7Pb2Sb2", "identifiers": {"cod_id": "1001816"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "8", "_cell_length_a": "10.4", "_cell_length_b": "10.4", "_cell_length_c": "10.4", "_cell_volume": "1124.9", "_chemical_compound_source": "synthetic", "_chemical_formula_structural": "Pb2 Sb2 O7", "_chemical_formula_sum": "O7 Pb2 Sb2", "_chemical_name_mineral": "Bindheimite", "_chemical_name_systematic": "Lead diantimonate", "_cod_database_code": "1001816", "_cod_original_sg_symbol_H-M": "F d -3 m S", "_database_code_amcsd": "0012250", "_exptl_crystal_density_diffrn": "9.092", "_journal_coden_ASTM": "COREAF", "_journal_name_full": "Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences\n(1884 - 1965)", "_journal_page_first": "2340", "_journal_page_last": "2342", "_journal_volume": "240", "_journal_year": "1955", "_publ_section_title": "Synthese et identification de deux oxydes doubles de tantale et d'etain.", "_space_group_IT_number": "227", "_symmetry_cell_setting": "cubic", "_symmetry_space_group_name_H-M": "F d -3 m :1", "_symmetry_space_group_name_Hall": "F 4d 2 3 -1d"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001816", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "cubic", "lattice": {"a": 10.4, "alpha": 90.0, "b": 10.4, "beta": 90.0, "c": 10.4, "gamma": 90.0}, "space_group": "F d -3 m :1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001817.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001817\nloop_\n_publ_author_name\n'Groult, D'\n'Michel, C'\n'Raveau, B'\n_publ_section_title\n;\nSur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par\nechanges d'ions\n;\n_journal_coden_ASTM              JINCAO\n_journal_name_full               'Journal of Inorganic and Nuclear Chemistry'\n_journal_page_first              2203\n_journal_page_last               2205\n_journal_paper_doi               10.1016/0022-1902(75)80857-8\n_journal_volume                  37\n_journal_year                    1975\n_chemical_compound_source        synthetic\n_chemical_formula_structural     'Ba0.5 H Nb2 O6 H2 O'\n_chemical_formula_sum            'Ba0.5 H3 Nb2 O7'\n_chemical_name_mineral           Bariopyrochlore\n_chemical_name_systematic\n;\nBarium hydrogen niobium oxide hydrate (0.5/1/2/6/1)\n;\n_space_group_IT_number           227\n_symmetry_cell_setting           cubic\n_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'\n_symmetry_space_group_name_H-M   'F d -3 m :2'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            8\n_cell_length_a                   10.607(5)\n_cell_length_b                   10.607(5)\n_cell_length_c                   10.607(5)\n_cell_volume                     1193.4\n_exptl_crystal_density_meas      4.1\n_refine_ls_R_factor_all          0.076\n_cod_original_sg_symbol_H-M      'F d -3 m Z'\n_cod_original_formula_sum        'H3 Ba.5 Nb2 O7'\n_cod_database_code               1001817\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\nx,1/4-y,1/4-z\n1/4-x,y,1/4-z\n1/4-x,1/4-y,z\ny,z,x\n1/4-y,1/4-z,x\ny,1/4-z,1/4-x\n1/4-y,z,1/4-x\nz,x,y\n1/4-z,x,1/4-y\n1/4-z,1/4-x,y\nz,1/4-x,1/4-y\nx,z,y\nx,1/4-z,1/4-y\n1/4-x,1/4-z,y\n1/4-x,z,1/4-y\ny,x,z\n1/4-y,x,1/4-z\ny,1/4-x,1/4-z\n1/4-y,1/4-x,z\nz,y,x\n1/4-z,1/4-y,x\n1/4-z,y,1/4-x\nz,1/4-y,1/4-x\n-x,-y,-z\n-x,3/4+y,3/4+z\n3/4+x,-y,3/4+z\n3/4+x,3/4+y,-z\n-y,-z,-x\n3/4+y,3/4+z,-x\n-y,3/4+z,3/4+x\n3/4+y,-z,3/4+x\n-z,-x,-y\n3/4+z,-x,3/4+y\n3/4+z,3/4+x,-y\n-z,3/4+x,3/4+y\n-x,-z,-y\n-x,3/4+z,3/4+y\n3/4+x,3/4+z,-y\n3/4+x,-z,3/4+y\n-y,-x,-z\n3/4+y,-x,3/4+z\n-y,3/4+x,3/4+z\n3/4+y,3/4+x,-z\n-z,-y,-x\n3/4+z,3/4+y,-x\n3/4+z,-y,3/4+x\n-z,3/4+y,3/4+x\nx,1/2+y,1/2+z\n1/2+x,y,1/2+z\n1/2+x,1/2+y,z\nx,3/4-y,3/4-z\n1/2+x,1/4-y,3/4-z\n1/2+x,3/4-y,1/4-z\n1/4-x,1/2+y,3/4-z\n3/4-x,y,3/4-z\n3/4-x,1/2+y,1/4-z\n1/4-x,3/4-y,1/2+z\n3/4-x,1/4-y,1/2+z\n3/4-x,3/4-y,z\ny,1/2+z,1/2+x\n1/2+y,z,1/2+x\n1/2+y,1/2+z,x\n1/4-y,3/4-z,1/2+x\n3/4-y,1/4-z,1/2+x\n3/4-y,3/4-z,x\ny,3/4-z,3/4-x\n1/2+y,1/4-z,3/4-x\n1/2+y,3/4-z,1/4-x\n1/4-y,1/2+z,3/4-x\n3/4-y,z,3/4-x\n3/4-y,1/2+z,1/4-x\nz,1/2+x,1/2+y\n1/2+z,x,1/2+y\n1/2+z,1/2+x,y\n1/4-z,1/2+x,3/4-y\n3/4-z,x,3/4-y\n3/4-z,1/2+x,1/4-y\n1/4-z,3/4-x,1/2+y\n3/4-z,1/4-x,1/2+y\n3/4-z,3/4-x,y\nz,3/4-x,3/4-y\n1/2+z,1/4-x,3/4-y\n1/2+z,3/4-x,1/4-y\nx,1/2+z,1/2+y\n1/2+x,z,1/2+y\n1/2+x,1/2+z,y\nx,3/4-z,3/4-y\n1/2+x,1/4-z,3/4-y\n1/2+x,3/4-z,1/4-y\n1/4-x,3/4-z,1/2+y\n3/4-x,1/4-z,1/2+y\n3/4-x,3/4-z,y\n1/4-x,1/2+z,3/4-y\n3/4-x,z,3/4-y\n3/4-x,1/2+z,1/4-y\ny,1/2+x,1/2+z\n1/2+y,x,1/2+z\n1/2+y,1/2+x,z\n1/4-y,1/2+x,3/4-z\n3/4-y,x,3/4-z\n3/4-y,1/2+x,1/4-z\ny,3/4-x,3/4-z\n1/2+y,1/4-x,3/4-z\n1/2+y,3/4-x,1/4-z\n1/4-y,3/4-x,1/2+z\n3/4-y,1/4-x,1/2+z\n3/4-y,3/4-x,z\nz,1/2+y,1/2+x\n1/2+z,y,1/2+x\n1/2+z,1/2+y,x\n1/4-z,3/4-y,1/2+x\n3/4-z,1/4-y,1/2+x\n3/4-z,3/4-y,x\n1/4-z,1/2+y,3/4-x\n3/4-z,y,3/4-x\n3/4-z,1/2+y,1/4-x\nz,3/4-y,3/4-x\n1/2+z,1/4-y,3/4-x\n1/2+z,3/4-y,1/4-x\n-x,1/2-y,1/2-z\n1/2-x,-y,1/2-z\n1/2-x,1/2-y,-z\n-x,1/4+y,1/4+z\n1/2-x,3/4+y,1/4+z\n1/2-x,1/4+y,3/4+z\n3/4+x,1/2-y,1/4+z\n1/4+x,-y,1/4+z\n1/4+x,1/2-y,3/4+z\n3/4+x,1/4+y,1/2-z\n1/4+x,3/4+y,1/2-z\n1/4+x,1/4+y,-z\n-y,1/2-z,1/2-x\n1/2-y,-z,1/2-x\n1/2-y,1/2-z,-x\n3/4+y,1/4+z,1/2-x\n1/4+y,3/4+z,1/2-x\n1/4+y,1/4+z,-x\n-y,1/4+z,1/4+x\n1/2-y,3/4+z,1/4+x\n1/2-y,1/4+z,3/4+x\n3/4+y,1/2-z,1/4+x\n1/4+y,-z,1/4+x\n1/4+y,1/2-z,3/4+x\n-z,1/2-x,1/2-y\n1/2-z,-x,1/2-y\n1/2-z,1/2-x,-y\n3/4+z,1/2-x,1/4+y\n1/4+z,-x,1/4+y\n1/4+z,1/2-x,3/4+y\n3/4+z,1/4+x,1/2-y\n1/4+z,3/4+x,1/2-y\n1/4+z,1/4+x,-y\n-z,1/4+x,1/4+y\n1/2-z,3/4+x,1/4+y\n1/2-z,1/4+x,3/4+y\n-x,1/2-z,1/2-y\n1/2-x,-z,1/2-y\n1/2-x,1/2-z,-y\n-x,1/4+z,1/4+y\n1/2-x,3/4+z,1/4+y\n1/2-x,1/4+z,3/4+y\n3/4+x,1/4+z,1/2-y\n1/4+x,3/4+z,1/2-y\n1/4+x,1/4+z,-y\n3/4+x,1/2-z,1/4+y\n1/4+x,-z,1/4+y\n1/4+x,1/2-z,3/4+y\n-y,1/2-x,1/2-z\n1/2-y,-x,1/2-z\n1/2-y,1/2-x,-z\n3/4+y,1/2-x,1/4+z\n1/4+y,-x,1/4+z\n1/4+y,1/2-x,3/4+z\n-y,1/4+x,1/4+z\n1/2-y,3/4+x,1/4+z\n1/2-y,1/4+x,3/4+z\n3/4+y,1/4+x,1/2-z\n1/4+y,3/4+x,1/2-z\n1/4+y,1/4+x,-z\n-z,1/2-y,1/2-x\n1/2-z,-y,1/2-x\n1/2-z,1/2-y,-x\n3/4+z,1/4+y,1/2-x\n1/4+z,3/4+y,1/2-x\n1/4+z,1/4+y,-x\n3/4+z,1/2-y,1/4+x\n1/4+z,-y,1/4+x\n1/4+z,1/2-y,3/4+x\n-z,1/4+y,1/4+x\n1/2-z,3/4+y,1/4+x\n1/2-z,1/4+y,3/4+x\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNb1 Nb5+ 16 c 0. 0. 0. 1. 0 d\nBa1 Ba2+ 16 d 0.5 0.5 0.5 0.25 0 d\nO1 O2- 8 b 0.375 0.375 0.375 1. 3 d\nO2 O2- 48 f 0.307(1) 0.125 0.125 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNb5+ 5.000\nBa2+ 2.000\nO2- -2.000\nH1+ 1.000\n", "composition": {"Ba": 0.5, "H": 3.0, "Nb": 2.0, "O": 7.0}, "description": "", "elements": ["Ba", "H", "Nb", "O"], "formula": "Ba0.5H3Nb2O7", "identifiers": {"cod_id": "1001817"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "8", "_cell_length_a": "10.607(5)", "_cell_length_b": "10.607(5)", "_cell_length_c": "10.607(5)", "_cell_volume": "1193.4", "_chemical_compound_source": "synthetic", "_chemical_formula_structural": "Ba0.5 H Nb2 O6 H2 O", "_chemical_formula_sum": "Ba0.5 H3 Nb2 O7", "_chemical_name_mineral": "Bariopyrochlore", "_chemical_name_systematic": "Barium hydrogen niobium oxide hydrate (0.5/1/2/6/1)", "_cod_database_code": "1001817", "_cod_original_formula_sum": "H3 Ba.5 Nb2 O7", "_cod_original_sg_symbol_H-M": "F d -3 m Z", "_exptl_crystal_density_meas": "4.1", "_journal_coden_ASTM": "JINCAO", "_journal_name_full": "Journal of Inorganic and Nuclear Chemistry", "_journal_page_first": "2203", "_journal_page_last": "2205", "_journal_paper_doi": "10.1016/0022-1902(75)80857-8", "_journal_volume": "37", "_journal_year": "1975", "_publ_section_title": "Sur de nouveaux pyrochlores lacunaires d'ions bivalents synthetises par\nechanges d'ions", "_refine_ls_R_factor_all": "0.076", "_space_group_IT_number": "227", "_symmetry_cell_setting": "cubic", "_symmetry_space_group_name_H-M": "F d -3 m :2", "_symmetry_space_group_name_Hall": "-F 4vw 2vw 3"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001817", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "cubic", "lattice": {"a": 10.607, "alpha": 90.0, "b": 10.607, "beta": 90.0, "c": 10.607, "gamma": 90.0}, "space_group": "F d -3 m :2"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001818.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001818\nloop_\n_publ_author_name\n'Robert, J L'\n'Gasperin, M'\n_publ_section_title\n;\nCrystal Structure Refinement of Hendricksite, a Zn- and Mn-rich\nTrioctahedral Potassium Mica: a Contribution to the Crystal Chemistry\nof Zinc-Bearing Minerals\n;\n_journal_coden_ASTM              TTMMDZ\n_journal_name_full\n;\nTMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-)\n;\n_journal_page_first              1\n_journal_page_last               14\n_journal_paper_doi               10.1007/BF01082453\n_journal_volume                  34\n_journal_year                    1985\n_chemical_compound_source        'from Franklin Furnace, New Jersey, USA'\n_chemical_formula_structural\n;(K.89 Na.10 Ba.04) (Mg1.57 Zn.54 Mn.40 Fe.25 Al.07 Ti.07 Cr.01) (Si2.92\n Al1.08) O10 (O H)2\n;\n_chemical_formula_sum\n;Al1.15 Ba0.04 Cr0.01 Fe0.25 H2 K0.89 Mg1.57 Mn0.4 Na0.1 O12 Si2.92 Ti0.07\n Zn0.54\n;\n_chemical_name_mineral           'Hendricksite 1M'\n_chemical_name_systematic\n;\nPotassium sodium barium magnesium zinc manganese iron aluminium\ntitanium chromium silicon oxide hydroxide *\n;\n_space_group_IT_number           12\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      12\n_symmetry_space_group_name_Hall  '-C 2y'\n_symmetry_space_group_name_H-M   'C 1 2/m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 100.07(2)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.340(2)\n_cell_length_b                   9.524(2)\n_cell_length_c                   10.235(3)\n_cell_volume                     512.5\n_exptl_crystal_density_meas      3.4\n_refine_ls_R_factor_all          0.072\n_cod_original_formula_sum\n;\nH2 Al1.15 Ba.04 Cr.01 Fe.25 K.89 Mg1.57 Mn.4 Na.1 O12 Si2.92 Ti.07 Zn.54\n;\n_cod_database_code               1001818\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\nx,-y,z\n-x,-y,-z\n-x,y,-z\n1/2+x,1/2+y,z\n1/2+x,1/2-y,z\n1/2-x,1/2-y,-z\n1/2-x,1/2+y,-z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_B_11\n_atom_site_aniso_B_12\n_atom_site_aniso_B_13\n_atom_site_aniso_B_22\n_atom_site_aniso_B_23\n_atom_site_aniso_B_33\nK1 2.36(17) 0. 0.64(15) 2.53(17) 0. 2.44(20)\nNa1 2.36(17) 0. 0.64(15) 2.53(17) 0. 2.44(20)\nMg1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nZn1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nMn1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nFe1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nTi1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nAl1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nCr1 0.07(11) 0. 0.15(11) 0.31(10) 0. 0.61(12)\nMg2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nZn2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nMn2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nFe2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nTi2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nAl2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nCr2 0.08(7) 0. 0.08(6) 0.24(7) 0. 0.65(8)\nSi1 0.46(7) -0.10(8) 0.23(6) 0.62(7) .00(7) 0.77(8)\nAl3 0.46(7) -0.10(8) 0.23(6) 0.62(7) .00(7) 0.77(8)\nO1 1.48(23) -0.37(21) 0.66(19) 2.36(27) -0.26(22) 1.18(24)\nO2 2.19(37) 0. 0.23(32) 1.71(30) 0. 1.22(41)\nO3 0.49(17) -0.21(18) .0(2) 0.75(21) -0.07(19) 0.77(20)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nK1 K1+ 2 a 0. 0. 0. 0.89 0 d\nNa1 Na1+ 2 a 0. 0. 0. 0.1 0 d\nBa1 Ba2+ 2 ? -1. -1. -1. 0.04 0 dum\nMg1 Mg2+ 2 d 0. 0.5 0.5 0.524 0 d\nZn1 Zn2+ 2 d 0. 0.5 0.5 0.18 0 d\nMn1 Mn2+ 2 d 0. 0.5 0.5 0.1334 0 d\nFe1 Fe2+ 2 d 0. 0.5 0.5 0.084 0 d\nTi1 Ti4+ 2 d 0. 0.5 0.5 0.024 0 d\nAl1 Al3+ 2 d 0. 0.5 0.5 0.0192 0 d\nCr1 Cr3+ 2 d 0. 0.5 0.5 0.002 0 d\nMg2 Mg2+ 4 h 0. 0.8317(2) 0.5 0.524 0 d\nZn2 Zn2+ 4 h 0. 0.8317(2) 0.5 0.18 0 d\nMn2 Mn2+ 4 h 0. 0.8317(2) 0.5 0.1334 0 d\nFe2 Fe2+ 4 h 0. 0.8317(2) 0.5 0.084 0 d\nTi2 Ti4+ 4 h 0. 0.8317(2) 0.5 0.024 0 d\nAl2 Al3+ 4 h 0. 0.8317(2) 0.5 0.0192 0 d\nCr2 Cr3+ 4 h 0. 0.8317(2) 0.5 0.002 0 d\nSi1 Si4+ 8 j 0.5750(4) 0.1668(2) 0.2252(2) 0.73 0 d\nAl3 Al3+ 8 j 0.5750(4) 0.1668(2) 0.2252(2) 0.27 0 d\nO1 O2- 8 j 0.8242(10) 0.2331(7) 0.1674(6) 1. 0 d\nO2 O2- 4 i 0.5211(17) 0. 0.1671(9) 1. 0 d\nO3 O2- 8 j 0.6313(9) 0.1663(6) 0.3898(5) 1. 0 d\nO4 O2- 4 i 0.1297(13) 0. 0.3949(8) 1. 1 d\nH1 H1+ 4 ? -1. -1. -1. 1. 0 dum\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nK1+ 1.000\nNa1+ 1.000\nBa2+ 2.000\nMg2+ 2.000\nZn2+ 2.000\nMn2+ 2.000\nFe2+ 2.000\nTi4+ 4.000\nAl3+ 3.000\nCr3+ 3.000\nSi4+ 4.000\nO2- -2.000\nH1+ 1.000\n", "composition": {"Zn": 0.54}, "description": "", "elements": ["Zn"], "formula": "Zn0.54", "identifiers": {"cod_id": "1001818"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "100.07(2)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.340(2)", "_cell_length_b": "9.524(2)", "_cell_length_c": "10.235(3)", "_cell_volume": "512.5", "_chemical_compound_source": "from Franklin Furnace, New Jersey, USA", "_chemical_formula_structural": "Al1.08) O10 (O H)2", "_chemical_formula_sum": "Zn0.54", "_chemical_name_mineral": "Hendricksite 1M", "_chemical_name_systematic": "Potassium sodium barium magnesium zinc manganese iron aluminium\ntitanium chromium silicon oxide hydroxide *", "_cod_database_code": "1001818", "_cod_original_formula_sum": "H2 Al1.15 Ba.04 Cr.01 Fe.25 K.89 Mg1.57 Mn.4 Na.1 O12 Si2.92 Ti.07 Zn.54", "_exptl_crystal_density_meas": "3.4", "_journal_coden_ASTM": "TTMMDZ", "_journal_name_full": "TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-)", "_journal_page_first": "1", "_journal_page_last": "14", "_journal_paper_doi": "10.1007/BF01082453", "_journal_volume": "34", "_journal_year": "1985", "_publ_section_title": "Crystal Structure Refinement of Hendricksite, a Zn- and Mn-rich\nTrioctahedral Potassium Mica: a Contribution to the Crystal Chemistry\nof Zinc-Bearing Minerals", "_refine_ls_R_factor_all": "0.072", "_space_group_IT_number": "12", "_symmetry_Int_Tables_number": "12", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "C 1 2/m 1", "_symmetry_space_group_name_Hall": "-C 2y"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001818", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.34, "alpha": 90.0, "b": 9.524, "beta": 100.07, "c": 10.235, "gamma": 90.0}, "space_group": "C 1 2/m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $\n#$Revision: 200133 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001819.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001819\nloop_\n_publ_author_name\n'Kn\\'i\\<zek, K.'\n'Malo, S.'\n'Michel, C.'\n'Hervieu, M.'\n'Maignan, A.'\n'Raveau, B.'\n_publ_section_title\n;\n The 1201 superconductors Hg~1-y~(VO~4~)y(Ba, Sr)~2~CuO~4-2y+\\d~:\n evidence for VO~4~ tetrahedra\n;\n_journal_coden_ASTM              PHYCE6\n_journal_issue                   1-2\n_journal_name_full\n;\n Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)\n;\n_journal_page_first              119\n_journal_page_last               132\n_journal_paper_doi               10.1016/S0921-4534(97)00020-8\n_journal_volume                  277\n_journal_year                    1997\n_chemical_formula_structural     'Hg0.67 (V O4)0.33 Ba Sr Cu O3.34'\n_chemical_formula_sum            'Ba Cu Hg0.67 O4.66 Sr V0.33'\n_chemical_name_systematic\n;\nMercury tetraoxovanadium barium strontium copper oxide\n(0.67/0.3/1/1/1/3.34)\n;\n_space_group_IT_number           123\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      123\n_symmetry_space_group_name_Hall  '-P 4 2'\n_symmetry_space_group_name_H-M   'P 4/m m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   3.8523(5)\n_cell_length_b                   3.8523(5)\n_cell_length_c                   9.077(1)\n_cell_volume                     134.7\n_refine_ls_R_factor_all          0.044\n_cod_original_formula_sum        'Ba Cu Hg.67 O4.66 Sr V.33'\n_cod_database_code               1001819\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\n-y,x,z\ny,-x,z\ny,x,z\n-y,-x,z\n-x,-y,-z\nx,y,-z\nx,-y,-z\n-x,y,-z\ny,-x,-z\n-y,x,-z\n-y,-x,-z\ny,x,-z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nHg1 0.0201(5) 0. 0. 0.0201(5) 0. 0.0086(6)\nBa1 0.0084(3) 0. 0. 0.0084(3) 0. 0.0161(7)\nSr1 0.0084(3) 0. 0. 0.0084(3) 0. 0.0161(7)\nCu1 0.0053(6) 0. 0. 0.0053(6) 0. 0.012(1)\nO1 0.005(4) 0. 0. 0.012(4) 0. 0.015(4)\nO2 0.033(7) 0. 0. 0.033(7) 0. 0.056(14)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nHg1 Hg2+ 1 a 0. 0. 0. 0.67(1) 0 d\nV1 V5+ 4 l 0.100(8) 0. 0. 0.083(1) 0 d\nBa1 Ba2+ 2 h 0.5 0.5 0.2932(1) 0.5 0 d\nSr1 Sr2+ 2 h 0.5 0.5 0.2932(1) 0.5 0 d\nCu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d\nO1 O2- 2 e 0.5 0. 0.5 1. 0 d\nO2 O2- 2 g 0. 0. 0.216(3) 1. 0 d\nO3 O2- 4 j 0.364(5) 0.364(5) 0. 0.165 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nHg2+ 2.000\nV5+ 5.000\nBa2+ 2.000\nSr2+ 2.000\nCu2+ 2.330\nO2- -2.000\n", "composition": {"Ba": 1.0, "Cu": 1.0, "Hg": 0.67, "O": 4.66, "Sr": 1.0, "V": 0.33}, "description": "", "elements": ["Ba", "Cu", "Hg", "O", "Sr", "V"], "formula": "BaCuHg0.67O4.66SrV0.33", "identifiers": {"cod_id": "1001819"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "3.8523(5)", "_cell_length_b": "3.8523(5)", "_cell_length_c": "9.077(1)", "_cell_volume": "134.7", "_chemical_formula_structural": "Hg0.67 (V O4)0.33 Ba Sr Cu O3.34", "_chemical_formula_sum": "Ba Cu Hg0.67 O4.66 Sr V0.33", "_chemical_name_systematic": "Mercury tetraoxovanadium barium strontium copper oxide\n(0.67/0.3/1/1/1/3.34)", "_cod_database_code": "1001819", "_cod_original_formula_sum": "Ba Cu Hg.67 O4.66 Sr V.33", "_journal_coden_ASTM": "PHYCE6", "_journal_issue": "1-2", "_journal_name_full": "Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)", "_journal_page_first": "119", "_journal_page_last": "132", "_journal_paper_doi": "10.1016/S0921-4534(97)00020-8", "_journal_volume": "277", "_journal_year": "1997", "_publ_section_title": "The 1201 superconductors Hg~1-y~(VO~4~)y(Ba, Sr)~2~CuO~4-2y+\\d~:\n evidence for VO~4~ tetrahedra", "_refine_ls_R_factor_all": "0.044", "_space_group_IT_number": "123", "_symmetry_Int_Tables_number": "123", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/m m m", "_symmetry_space_group_name_Hall": "-P 4 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001819", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 3.8523, "alpha": 90.0, "b": 3.8523, "beta": 90.0, "c": 9.077, "gamma": 90.0}, "space_group": "P 4/m m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2017-09-02 14:31:52 +0300 (Sat, 02 Sep 2017) $\n#$Revision: 200124 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001820.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001820\nloop_\n_publ_author_name\n'Maignan, A.'\n'Michel, C.'\n'Hervieu, M.'\n'Raveau, B.'\n_publ_section_title\n;\n A monoclinic manganite, La~0.9~MnO~3-\\d~, with colossal\n magnetoresistance properties near room temperature\n;\n_journal_coden_ASTM              SSCOA4\n_journal_issue                   4\n_journal_name_full               'Solid State Communications'\n_journal_page_first              277\n_journal_page_last               281\n_journal_paper_doi               10.1016/S0038-1098(96)00533-9\n_journal_volume                  101\n_journal_year                    1997\n_chemical_formula_structural     'La0.9125 (Mn O3)'\n_chemical_formula_sum            'La0.9125 Mn O3'\n_chemical_name_systematic        'Lanthanum manganese oxide (.91/1/3)'\n_space_group_IT_number           15\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      15\n_symmetry_space_group_name_Hall  '-I 2ya'\n_symmetry_space_group_name_H-M   'I 1 2/a 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.78\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   7.790(1)\n_cell_length_b                   5.526(1)\n_cell_length_c                   5.479(1)\n_cell_volume                     235.8\n_refine_ls_R_factor_all          0.072\n_cod_original_formula_sum        'La.9125 Mn O3'\n_cod_database_code               1001820\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2-x,y,-z\n-x,-y,-z\n1/2+x,-y,z\n1/2+x,1/2+y,1/2+z\n-x,1/2+y,1/2-z\n1/2-x,1/2-y,1/2-z\nx,1/2-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nLa1 La3+ 4 e 0.25 0.502(1) 0. 0.9125(3) 0 d\nMn1 Mn3+ 4 a 0. 0. 0. 1. 0 d\nO1 O2- 4 e 0.25 0. 0. 1. 0 d\nO2 O2- 8 f 0. 0.205(2) 0.294(2) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nLa3+ 3.000\nMn3+ 3.262\nO2- -2.000\n", "composition": {"La": 0.9125, "Mn": 1.0, "O": 3.0}, "description": "", "elements": ["La", "Mn", "O"], "formula": "La0.9125MnO3", "identifiers": {"cod_id": "1001820"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.78", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "7.790(1)", "_cell_length_b": "5.526(1)", "_cell_length_c": "5.479(1)", "_cell_volume": "235.8", "_chemical_formula_structural": "La0.9125 (Mn O3)", "_chemical_formula_sum": "La0.9125 Mn O3", "_chemical_name_systematic": "Lanthanum manganese oxide (.91/1/3)", "_cod_database_code": "1001820", "_cod_original_formula_sum": "La.9125 Mn O3", "_journal_coden_ASTM": "SSCOA4", "_journal_issue": "4", "_journal_name_full": "Solid State Communications", "_journal_page_first": "277", "_journal_page_last": "281", "_journal_paper_doi": "10.1016/S0038-1098(96)00533-9", "_journal_volume": "101", "_journal_year": "1997", "_publ_section_title": "A monoclinic manganite, La~0.9~MnO~3-\\d~, with colossal\n magnetoresistance properties near room temperature", "_refine_ls_R_factor_all": "0.072", "_space_group_IT_number": "15", "_symmetry_Int_Tables_number": "15", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "I 1 2/a 1", "_symmetry_space_group_name_Hall": "-I 2ya"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001820", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 7.79, "alpha": 90.0, "b": 5.526, "beta": 90.78, "c": 5.479, "gamma": 90.0}, "space_group": "I 1 2/a 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001821.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001821\nloop_\n_publ_author_name\n'Roussel, P'\n'Mather, G'\n'Domenges, B'\n'Groult, D'\n'Labbe, P'\n_publ_section_title\n;\nStructural investigation of P4 W24 O80: A new monophosphate tungsten\nbronze\n;\n_journal_coden_ASTM              ASBSDK\n_journal_name_full               'Acta Crystallographica B (39,1983-)'\n_journal_page_first              365\n_journal_page_last               375\n_journal_volume                  54\n_journal_year                    1998\n_chemical_formula_structural     'P4 W24 O80'\n_chemical_formula_sum            'O80 P4 W24'\n_chemical_name_systematic        'Phosphorus tungsten oxide (4/24/80)'\n_space_group_IT_number           19\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      19\n_symmetry_space_group_name_Hall  'P 2ac 2ab'\n_symmetry_space_group_name_H-M   'P 21 21 21'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   5.312(1)\n_cell_length_b                   6.5557(8)\n_cell_length_c                   42.196(8)\n_cell_volume                     1469.4\n_refine_ls_R_factor_all          0.0284\n_cod_database_code               1001821\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2-x,-y,1/2+z\n1/2+x,1/2-y,-z\n-x,1/2+y,1/2-z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nW1 0.0084(4) 0.0055(8) -0.0043(1) 0.0081(2) -0.00256(3) 0.005773(5)\nW2 0.0092(5) 0.0045(9) -0.0056(1) 0.0075(2) -0.00156(3) 0.007036(5)\nW3 0.0110(5) -0.002(1) 0.0042(2) 0.0099(2) -0.00233(2) 0.008389(5)\nW4 0.0051(5) 0.0011(6) -0.00503(9) 0.0115(2) -0.00196(3) 0.008840(5)\nW5 0.0099(7) -0.0026(6) 0.00597(9) 0.0088(2) -0.00101(3) 0.007397(6)\nW6 0.0093(6) -0.0027(7) 0.0019(1) 0.0066(2) -0.00130(3) 0.006494(5)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nW1 W6+ 4 a 0.2431(7) 0.4272(2) 0.69885(3) 1. 0 d\nW2 W6+ 4 a 0.251(1) 0.0996(2) 0.62523(3) 1. 0 d\nW3 W6+ 4 a 0.2526(8) 0.7578(2) 0.55324(3) 1. 0 d\nW4 W6+ 4 a 0.2622(6) 0.4137(3) 0.48215(3) 1. 0 d\nW5 W6+ 4 a 0.7626(7) 0.4299(2) 0.58941(3) 1. 0 d\nW6 W6+ 4 a 0.7592(6) 0.7693(2) 0.66258(3) 1. 0 d\nP1 P5+ 4 a 0.762(3) 0.1144(8) 0.7243(1) 1. 0 d\nO1 O2- 4 a 0.73(1) 0.058(3) 0.7590(5) 1. 0 d\nO2 O2- 4 a 0.547(7) 0.263(5) 0.7170(8) 1. 0 d\nO3 O2- 4 a 0.025(5) 0.211(4) 0.7193(7) 1. 0 d\nO4 O2- 4 a -0.022(5) 0.566(4) 0.6888(6) 1. 0 d\nO5 O2- 4 a 0.477(5) 0.609(4) 0.6837(6) 1. 0 d\nO6 O2- 4 a 0.26(1) 0.258(3) 0.6649(5) 1. 0 d\nO7 O2- 4 a 0.537(6) 0.946(4) 0.6466(7) 1. 0 d\nO8 O2- 4 a 0.038(6) 0.902(5) 0.6487(7) 1. 0 d\nO9 O2- 4 a 0.469(6) 0.269(4) 0.6064(6) 1. 0 d\nO10 O2- 4 a -0.036(5) 0.244(3) 0.6166(5) 1. 0 d\nO11 O2- 4 a 0.269(8) -0.066(3) 0.5920(4) 1. 0 d\nO12 O2- 4 a 0.547(6) 0.626(4) 0.5735(7) 1. 0 d\nO13 O2- 4 a 0.043(6) 0.564(4) 0.5744(6) 1. 0 d\nO14 O2- 4 a 0.475(6) 0.935(4) 0.5321(5) 1. 0 d\nO15 O2- 4 a -0.037(5) 0.898(4) 0.5412(5) 1. 0 d\nO16 O2- 4 a 0.233(6) 0.591(3) 0.5181(4) 1. 0 d\nO17 O2- 4 a 0.542(5) 0.281(3) 0.4988(6) 1. 0 d\nO18 O2- 4 a 0.772(7) 0.256(4) 0.5556(6) 1. 0 d\nO19 O2- 4 a 0.778(7) 0.582(4) 0.6302(5) 1. 0 d\nO20 O2- 4 a 0.726(7) -0.086(3) 0.7044(5) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nW6+ 5.833\nP5+ 5.000\nO2- -2.000\n", "composition": {"O": 80.0, "P": 4.0, "W": 24.0}, "description": "", "elements": ["O", "P", "W"], "formula": "O80P4W24", "identifiers": {"cod_id": "1001821"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "5.312(1)", "_cell_length_b": "6.5557(8)", "_cell_length_c": "42.196(8)", "_cell_volume": "1469.4", "_chemical_formula_structural": "P4 W24 O80", "_chemical_formula_sum": "O80 P4 W24", "_chemical_name_systematic": "Phosphorus tungsten oxide (4/24/80)", "_cod_database_code": "1001821", "_journal_coden_ASTM": "ASBSDK", "_journal_name_full": "Acta Crystallographica B (39,1983-)", "_journal_page_first": "365", "_journal_page_last": "375", "_journal_volume": "54", "_journal_year": "1998", "_publ_section_title": "Structural investigation of P4 W24 O80: A new monophosphate tungsten\nbronze", "_refine_ls_R_factor_all": "0.0284", "_space_group_IT_number": "19", "_symmetry_Int_Tables_number": "19", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "P 21 21 21", "_symmetry_space_group_name_Hall": "P 2ac 2ab"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001821", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 5.312, "alpha": 90.0, "b": 6.5557, "beta": 90.0, "c": 42.196, "gamma": 90.0}, "space_group": "P 21 21 21"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001822.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001822\nloop_\n_publ_author_name\n'Pelloquin, D'\n'Hervieu, M'\n'Michel, C'\n'Nguyen, N'\n'Raveau, B'\n_publ_section_title\n;\nA new manganese oxyborate, Sr4 Mn3 (B1-x Mnx) O10, closely related to\nthe perovskite structure type\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              395\n_journal_page_last               408\n_journal_paper_doi               10.1006/jssc.1997.7612\n_journal_volume                  134\n_journal_year                    1997\n_chemical_formula_structural     'Sr4 Mn3 (B0.8 Mn0.2) O10'\n_chemical_formula_sum            'B0.8 Mn3.2 O10 Sr4'\n_chemical_name_systematic\n;\nStrontium manganese(III) boron oxide (4/3.2/0.8/10)\n;\n_space_group_IT_number           38\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      38\n_symmetry_space_group_name_Hall  'A 2 -2'\n_symmetry_space_group_name_H-M   'A m m 2'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   3.7865(1)\n_cell_length_b                   15.8540(4)\n_cell_length_c                   7.6540(2)\n_cell_volume                     459.5\n_refine_ls_R_factor_all          0.065\n_cod_original_formula_sum        'B.8 Mn3.2 O10 Sr4'\n_cod_database_code               1001822\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\nx,1/2+y,1/2+z\n-x,1/2-y,1/2+z\n-x,1/2+y,1/2+z\nx,1/2-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMn1 Mn3+ 2 a 0. 0. 0.0078(36) 1. 0 d\nMn2 Mn3+ 4 d 0. 0.25 0. 1. 0 d\nB1 B3+ 2 a 0. 0. 0.5 0.8 0 d\nMn3 Mn3+ 2 a 0. 0. 0.5 0.2 0 d\nSr1 Sr2+ 4 e 0.5 0.3665(3) 0.2538(22) 1. 0 d\nSr2 Sr2+ 4 e 0.5 0.1263(3) 0.2284(24) 1. 0 d\nO1 O2- 2 b 0.5 0. 0. 1. 0 d\nO2 O2- 4 d 0. 0.1211(16) 0. 1. 0 d\nO3 O2- 4 e 0.5 0.2669(15) 0. 1. 0 d\nO4 O2- 4 d 0. 0.25 0.25 1. 0 d\nO5 O2- 2 a 0. 0. 0.3159(47) 1. 0 d\nO6 O2- 4 d 0. 0.4243(15) -0.0882(32) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMn3+ 3.000\nB3+ 3.000\nSr2+ 2.000\nO2- -2.000\n", "composition": {"B": 0.8, "Mn": 3.2, "O": 10.0, "Sr": 4.0}, "description": "", "elements": ["B", "Mn", "O", "Sr"], "formula": "B0.8Mn3.2O10Sr4", "identifiers": {"cod_id": "1001822"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "3.7865(1)", "_cell_length_b": "15.8540(4)", "_cell_length_c": "7.6540(2)", "_cell_volume": "459.5", "_chemical_formula_structural": "Sr4 Mn3 (B0.8 Mn0.2) O10", "_chemical_formula_sum": "B0.8 Mn3.2 O10 Sr4", "_chemical_name_systematic": "Strontium manganese(III) boron oxide (4/3.2/0.8/10)", "_cod_database_code": "1001822", "_cod_original_formula_sum": "B.8 Mn3.2 O10 Sr4", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "395", "_journal_page_last": "408", "_journal_paper_doi": "10.1006/jssc.1997.7612", "_journal_volume": "134", "_journal_year": "1997", "_publ_section_title": "A new manganese oxyborate, Sr4 Mn3 (B1-x Mnx) O10, closely related to\nthe perovskite structure type", "_refine_ls_R_factor_all": "0.065", "_space_group_IT_number": "38", "_symmetry_Int_Tables_number": "38", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "A m m 2", "_symmetry_space_group_name_Hall": "A 2 -2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001822", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 3.7865, "alpha": 90.0, "b": 15.854, "beta": 90.0, "c": 7.654, "gamma": 90.0}, "space_group": "A m m 2"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001823.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001823\nloop_\n_publ_author_name\n'Ouchetto, K'\n'Archaimbault, F'\n'Choisnet, J'\n'Et-Tabirou, M'\n_publ_section_title\n;\nNew ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)\n;\n_journal_coden_ASTM              MCHPDR\n_journal_name_full               'Materials Chemistry and Physics'\n_journal_page_first              117\n_journal_page_last               124\n_journal_paper_doi               10.1016/S0254-0584(97)80279-9\n_journal_volume                  51\n_journal_year                    1997\n_chemical_formula_structural     'La2 Mg (Pt O6)'\n_chemical_formula_sum            'La2 Mg O6 Pt'\n_chemical_name_systematic        'Dilanthanum magnesium platinate'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.(0)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.5919(2)\n_cell_length_b                   5.6277(2)\n_cell_length_c                   7.9140(3)\n_cell_volume                     249.0\n_refine_ls_R_factor_all          0.048\n_cod_database_code               1001823\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nLa1 La3+ 4 e 0.5062(9) 0.5396(1) 0.2493(2) 1. 0 d\nMg1 Mg2+ 2 d 0.5 0. 0. 0.9975(5) 0 d\nPt1 Pt4+ 2 d 0.5 0. 0. 0.0025(5) 0 d\nMg2 Mg2+ 2 c 0. 0.5 0. 0.0025(5) 0 d\nPt2 Pt4+ 2 c 0. 0.5 0. 0.9975(5) 0 d\nO1 O2- 4 e 0.197(2) 0.211(2) 0.937(6) 1. 0 d\nO2 O2- 4 e 0.286(3) 0.701(2) 0.938(6) 1. 0 d\nO3 O2- 4 e 0.398(3) 0.981(2) 0.257(2) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nLa3+ 3.000\nMg2+ 2.000\nPt4+ 4.000\nO2- -2.000\n", "composition": {"La": 2.0, "Mg": 1.0, "O": 6.0, "Pt": 1.0}, "description": "", "elements": ["La", "Mg", "O", "Pt"], "formula": "La2MgO6Pt", "identifiers": {"cod_id": "1001823"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.(0)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.5919(2)", "_cell_length_b": "5.6277(2)", "_cell_length_c": "7.9140(3)", "_cell_volume": "249.0", "_chemical_formula_structural": "La2 Mg (Pt O6)", "_chemical_formula_sum": "La2 Mg O6 Pt", "_chemical_name_systematic": "Dilanthanum magnesium platinate", "_cod_database_code": "1001823", "_journal_coden_ASTM": "MCHPDR", "_journal_name_full": "Materials Chemistry and Physics", "_journal_page_first": "117", "_journal_page_last": "124", "_journal_paper_doi": "10.1016/S0254-0584(97)80279-9", "_journal_volume": "51", "_journal_year": "1997", "_publ_section_title": "New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)", "_refine_ls_R_factor_all": "0.048", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001823", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.5919, "alpha": 90.0, "b": 5.6277, "beta": 90.0, "c": 7.914, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001824.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001824\nloop_\n_publ_author_name\n'Ouchetto, K'\n'Archaimbault, F'\n'Choisnet, J'\n'Et-Tabirou, M'\n_publ_section_title\n;\nNew ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)\n;\n_journal_coden_ASTM              MCHPDR\n_journal_name_full               'Materials Chemistry and Physics'\n_journal_page_first              117\n_journal_page_last               124\n_journal_paper_doi               10.1016/S0254-0584(97)80279-9\n_journal_volume                  51\n_journal_year                    1997\n_chemical_formula_structural     'La2 Ni (Pt O6)'\n_chemical_formula_sum            'La2 Ni O6 Pt'\n_chemical_name_systematic        'Dilanthanum nickel platinate'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.(0)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.5741(1)\n_cell_length_b                   5.6304(1)\n_cell_length_c                   7.8973(2)\n_cell_volume                     247.9\n_refine_ls_R_factor_all          0.046\n_cod_database_code               1001824\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nLa1 La3+ 4 e 0.501(2) 0.5461(2) 0.2494(4) 1. 0 d\nNi1 Ni2+ 2 d 0.5 0. 0. 0.983(2) 0 d\nPt1 Pt4+ 2 d 0.5 0. 0. 0.017(2) 0 d\nNi2 Ni2+ 2 c 0. 0.5 0. 0.017(2) 0 d\nPt2 Pt4+ 2 c 0. 0.5 0. 0.983(2) 0 d\nO1 O2- 4 e 0.209(3) 0.219(3) 0.939(7) 1. 0 d\nO2 O2- 4 e 0.285(3) 0.706(3) 0.944(7) 1. 0 d\nO3 O2- 4 e 0.398(3) 0.980(2) 0.254(3) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nLa3+ 3.000\nNi2+ 2.000\nPt4+ 4.000\nO2- -2.000\n", "composition": {"La": 2.0, "Ni": 1.0, "O": 6.0, "Pt": 1.0}, "description": "", "elements": ["La", "Ni", "O", "Pt"], "formula": "La2NiO6Pt", "identifiers": {"cod_id": "1001824"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.(0)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.5741(1)", "_cell_length_b": "5.6304(1)", "_cell_length_c": "7.8973(2)", "_cell_volume": "247.9", "_chemical_formula_structural": "La2 Ni (Pt O6)", "_chemical_formula_sum": "La2 Ni O6 Pt", "_chemical_name_systematic": "Dilanthanum nickel platinate", "_cod_database_code": "1001824", "_journal_coden_ASTM": "MCHPDR", "_journal_name_full": "Materials Chemistry and Physics", "_journal_page_first": "117", "_journal_page_last": "124", "_journal_paper_doi": "10.1016/S0254-0584(97)80279-9", "_journal_volume": "51", "_journal_year": "1997", "_publ_section_title": "New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)", "_refine_ls_R_factor_all": "0.046", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001824", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.5741, "alpha": 90.0, "b": 5.6304, "beta": 90.0, "c": 7.8973, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001825.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001825\nloop_\n_publ_author_name\n'Ouchetto, K'\n'Archaimbault, F'\n'Choisnet, J'\n'Et-Tabirou, M'\n_publ_section_title\n;\nNew ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)\n;\n_journal_coden_ASTM              MCHPDR\n_journal_name_full               'Materials Chemistry and Physics'\n_journal_page_first              117\n_journal_page_last               124\n_journal_paper_doi               10.1016/S0254-0584(97)80279-9\n_journal_volume                  51\n_journal_year                    1997\n_chemical_formula_structural     'La2 Zn (Pt O6)'\n_chemical_formula_sum            'La2 O6 Pt Zn'\n_chemical_name_systematic        'Dilanthanum zinc platinate'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.(0)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.5944(1)\n_cell_length_b                   5.6879(1)\n_cell_length_c                   7.9351(1)\n_cell_volume                     252.5\n_refine_ls_R_factor_all          0.052\n_cod_database_code               1001825\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nLa1 La3+ 4 e 0.5130(5) 0.5487(2) 0.2494(2) 1. 0 d\nZn1 Zn2+ 2 d 0.5 0. 0. 0.999(2) 0 d\nPt1 Pt4+ 2 d 0.5 0. 0. 0.001(2) 0 d\nZn2 Zn2+ 2 c 0. 0.5 0. 0.001(2) 0 d\nPt2 Pt4+ 2 c 0. 0.5 0. 0.999(2) 0 d\nO1 O2- 4 e 0.208(2) 0.226(2) 0.932(5) 1. 0 d\nO2 O2- 4 e 0.278(2) 0.706(2) 0.934(5) 1. 0 d\nO3 O2- 4 e 0.387(2) 0.980(2) 0.258(2) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nLa3+ 3.000\nZn2+ 2.000\nPt4+ 4.000\nO2- -2.000\n", "composition": {"La": 2.0, "O": 6.0, "Pt": 1.0, "Zn": 1.0}, "description": "", "elements": ["La", "O", "Pt", "Zn"], "formula": "La2O6PtZn", "identifiers": {"cod_id": "1001825"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.(0)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.5944(1)", "_cell_length_b": "5.6879(1)", "_cell_length_c": "7.9351(1)", "_cell_volume": "252.5", "_chemical_formula_structural": "La2 Zn (Pt O6)", "_chemical_formula_sum": "La2 O6 Pt Zn", "_chemical_name_systematic": "Dilanthanum zinc platinate", "_cod_database_code": "1001825", "_journal_coden_ASTM": "MCHPDR", "_journal_name_full": "Materials Chemistry and Physics", "_journal_page_first": "117", "_journal_page_last": "124", "_journal_paper_doi": "10.1016/S0254-0584(97)80279-9", "_journal_volume": "51", "_journal_year": "1997", "_publ_section_title": "New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)", "_refine_ls_R_factor_all": "0.052", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001825", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.5944, "alpha": 90.0, "b": 5.6879, "beta": 90.0, "c": 7.9351, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001826.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001826\nloop_\n_publ_author_name\n'Ouchetto, K'\n'Archaimbault, F'\n'Choisnet, J'\n'Et-Tabirou, M'\n_publ_section_title\n;\nNew ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)\n;\n_journal_coden_ASTM              MCHPDR\n_journal_name_full               'Materials Chemistry and Physics'\n_journal_page_first              117\n_journal_page_last               124\n_journal_paper_doi               10.1016/S0254-0584(97)80279-9\n_journal_volume                  51\n_journal_year                    1997\n_chemical_formula_structural     'La2 Co (Pt O6)'\n_chemical_formula_sum            'Co La2 O6 Pt'\n_chemical_name_systematic        'Dilanthanum cobalt platinate'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.(0)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.5722(2)\n_cell_length_b                   5.6459(1)\n_cell_length_c                   7.8906(2)\n_cell_volume                     248.2\n_refine_ls_R_factor_all          0.037\n_cod_database_code               1001826\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nLa1 La3+ 4 e 0.5138(6) 0.5452(3) 0.2493(3) 1. 0 d\nCo1 Co2+ 2 d 0.5 0. 0. 0.914(3) 0 d\nPt1 Pt4+ 2 d 0.5 0. 0. 0.086(3) 0 d\nCo2 Co2+ 2 c 0. 0.5 0. 0.086(3) 0 d\nPt2 Pt4+ 2 c 0. 0.5 0. 0.914(3) 0 d\nO1 O2- 4 e 0.204(2) 0.216(2) 0.942(3) 1. 0 d\nO2 O2- 4 e 0.291(2) 0.697(2) 0.955(3) 1. 0 d\nO3 O2- 4 e 0.403(3) 0.972(2) 0.255(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nLa3+ 3.000\nCo2+ 2.000\nPt4+ 4.000\nO2- -2.000\n", "composition": {"Co": 1.0, "La": 2.0, "O": 6.0, "Pt": 1.0}, "description": "", "elements": ["Co", "La", "O", "Pt"], "formula": "CoLa2O6Pt", "identifiers": {"cod_id": "1001826"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.(0)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.5722(2)", "_cell_length_b": "5.6459(1)", "_cell_length_c": "7.8906(2)", "_cell_volume": "248.2", "_chemical_formula_structural": "La2 Co (Pt O6)", "_chemical_formula_sum": "Co La2 O6 Pt", "_chemical_name_systematic": "Dilanthanum cobalt platinate", "_cod_database_code": "1001826", "_journal_coden_ASTM": "MCHPDR", "_journal_name_full": "Materials Chemistry and Physics", "_journal_page_first": "117", "_journal_page_last": "124", "_journal_paper_doi": "10.1016/S0254-0584(97)80279-9", "_journal_volume": "51", "_journal_year": "1997", "_publ_section_title": "New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)", "_refine_ls_R_factor_all": "0.037", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001826", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.5722, "alpha": 90.0, "b": 5.6459, "beta": 90.0, "c": 7.8906, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001827.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001827\nloop_\n_publ_author_name\n'Ouchetto, K'\n'Archaimbault, F'\n'Choisnet, J'\n'Et-Tabirou, M'\n_publ_section_title\n;\nNew ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)\n;\n_journal_coden_ASTM              MCHPDR\n_journal_name_full               'Materials Chemistry and Physics'\n_journal_page_first              117\n_journal_page_last               124\n_journal_paper_doi               10.1016/S0254-0584(97)80279-9\n_journal_volume                  51\n_journal_year                    1997\n_chemical_formula_structural     'Pr2 Co (Pt O6)'\n_chemical_formula_sum            'Co O6 Pr2 Pt'\n_chemical_name_systematic        'Dipraseodymium cobalt platinate'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.(0)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.4833(1)\n_cell_length_b                   5.7043(1)\n_cell_length_c                   7.7842(1)\n_cell_volume                     243.5\n_refine_ls_R_factor_all          0.049\n_cod_database_code               1001827\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nPr1 Pr3+ 4 e 0.5138(8) 0.5603(3) 0.2497(3) 1. 0 d\nCo1 Co2+ 2 d 0.5 0. 0. 0.950(2) 0 d\nPt1 Pt4+ 2 d 0.5 0. 0. 0.050(2) 0 d\nCo2 Co2+ 2 c 0. 0.5 0. 0.050(2) 0 d\nPt2 Pt4+ 2 c 0. 0.5 0. 0.950(2) 0 d\nO1 O2- 4 e 0.200(2) 0.214(2) 0.938(2) 1. 0 d\nO2 O2- 4 e 0.294(2) 0.698(2) 0.958(2) 1. 0 d\nO3 O2- 4 e 0.391(2) 0.963(2) 0.257(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nPr3+ 3.000\nCo2+ 2.000\nPt4+ 4.000\nO2- -2.000\n", "composition": {"Co": 1.0, "O": 6.0, "Pr": 2.0, "Pt": 1.0}, "description": "", "elements": ["Co", "O", "Pr", "Pt"], "formula": "CoO6Pr2Pt", "identifiers": {"cod_id": "1001827"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.(0)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.4833(1)", "_cell_length_b": "5.7043(1)", "_cell_length_c": "7.7842(1)", "_cell_volume": "243.5", "_chemical_formula_structural": "Pr2 Co (Pt O6)", "_chemical_formula_sum": "Co O6 Pr2 Pt", "_chemical_name_systematic": "Dipraseodymium cobalt platinate", "_cod_database_code": "1001827", "_journal_coden_ASTM": "MCHPDR", "_journal_name_full": "Materials Chemistry and Physics", "_journal_page_first": "117", "_journal_page_last": "124", "_journal_paper_doi": "10.1016/S0254-0584(97)80279-9", "_journal_volume": "51", "_journal_year": "1997", "_publ_section_title": "New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)", "_refine_ls_R_factor_all": "0.049", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001827", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.4833, "alpha": 90.0, "b": 5.7043, "beta": 90.0, "c": 7.7842, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001828.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001828\nloop_\n_publ_author_name\n'Ouchetto, K'\n'Archaimbault, F'\n'Choisnet, J'\n'Et-Tabirou, M'\n_publ_section_title\n;\nNew ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)\n;\n_journal_coden_ASTM              MCHPDR\n_journal_name_full               'Materials Chemistry and Physics'\n_journal_page_first              117\n_journal_page_last               124\n_journal_paper_doi               10.1016/S0254-0584(97)80279-9\n_journal_volume                  51\n_journal_year                    1997\n_chemical_formula_structural     'Nd2 Co (Pt O6)'\n_chemical_formula_sum            'Co Nd2 O6 Pt'\n_chemical_name_systematic        'Dineodymium cobalt platinate'\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2yn'\n_symmetry_space_group_name_H-M   'P 1 21/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90.(0)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.4416(1)\n_cell_length_b                   5.6975(1)\n_cell_length_c                   7.7495(1)\n_cell_volume                     240.3\n_refine_ls_R_factor_all          0.021\n_cod_database_code               1001828\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,1/2-y,1/2+z\n-x,-y,-z\n1/2-x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNd1 Nd3+ 4 e 0.509(1) 0.5706(2) 0.2507(2) 1. 0 d\nCo1 Co2+ 2 d 0.5 0. 0. 0.960(2) 0 d\nPt1 Pt4+ 2 d 0.5 0. 0. 0.040(2) 0 d\nCo2 Co2+ 2 c 0. 0.5 0. 0.040(2) 0 d\nPt2 Pt4+ 2 c 0. 0.5 0. 0.960(2) 0 d\nO1 O2- 4 e 0.194(2) 0.212(2) 0.951(3) 1. 0 d\nO2 O2- 4 e 0.294(2) 0.702(2) 0.941(3) 1. 0 d\nO3 O2- 4 e 0.389(2) 0.965(2) 0.256(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNd3+ 3.000\nCo2+ 2.000\nPt4+ 4.000\nO2- -2.000\n", "composition": {"Co": 1.0, "Nd": 2.0, "O": 6.0, "Pt": 1.0}, "description": "", "elements": ["Co", "Nd", "O", "Pt"], "formula": "CoNd2O6Pt", "identifiers": {"cod_id": "1001828"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90.(0)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.4416(1)", "_cell_length_b": "5.6975(1)", "_cell_length_c": "7.7495(1)", "_cell_volume": "240.3", "_chemical_formula_structural": "Nd2 Co (Pt O6)", "_chemical_formula_sum": "Co Nd2 O6 Pt", "_chemical_name_systematic": "Dineodymium cobalt platinate", "_cod_database_code": "1001828", "_journal_coden_ASTM": "MCHPDR", "_journal_name_full": "Materials Chemistry and Physics", "_journal_page_first": "117", "_journal_page_last": "124", "_journal_paper_doi": "10.1016/S0254-0584(97)80279-9", "_journal_volume": "51", "_journal_year": "1997", "_publ_section_title": "New ordered and distorted perovskites: the mixed platinates Ln2 M Pt O6\n(Ln = La, Pr, Nd, Sm, Eu, Gd; M = Mg, Co, Ni, Zn)", "_refine_ls_R_factor_all": "0.021", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/n 1", "_symmetry_space_group_name_Hall": "-P 2yn"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001828", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 5.4416, "alpha": 90.0, "b": 5.6975, "beta": 90.0, "c": 7.7495, "gamma": 90.0}, "space_group": "P 1 21/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001829.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001829\nloop_\n_publ_author_name\n'Suard, E'\n'Mirebeau, I'\n'Caignaert, V'\n'Imbert, P'\n'Balagurov, A M'\n_publ_section_title\n;\nInfluence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study\n;\n_journal_coden_ASTM              PHYCE6\n_journal_name_full               'Physica C (Amsterdam) (152,1988-)'\n_journal_page_first              10\n_journal_page_last               20\n_journal_paper_doi               10.1016/S0921-4534(97)01465-2\n_journal_volume                  288\n_journal_year                    1997\n_chemical_formula_structural     'Y Ba2 (Cu0.94 Fe0.06) Cu2 O6.36'\n_chemical_formula_sum            'Ba2 Cu2.94 Fe0.06 O6.36 Y'\n_chemical_name_systematic\n;\nYttrium barium copper iron oxide (1/2/2.94/0.06/6.36)\n;\n_space_group_IT_number           123\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      123\n_symmetry_space_group_name_Hall  '-P 4 2'\n_symmetry_space_group_name_H-M   'P 4/m m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   3.8577(1)\n_cell_length_b                   3.8577(1)\n_cell_length_c                   11.7940(3)\n_cell_volume                     175.5\n_refine_ls_R_factor_all          0.034\n_cod_original_formula_sum        'Ba2 Cu2.94 Fe.06 O6.36 Y'\n_cod_database_code               1001829\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\n-y,x,z\ny,-x,z\ny,x,z\n-y,-x,z\n-x,-y,-z\nx,y,-z\nx,-y,-z\n-x,y,-z\ny,-x,-z\n-y,x,-z\n-y,-x,-z\ny,x,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nY1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d\nBa1 Ba2+ 2 h 0.5 0.5 0.1945(2) 1. 0 d\nCu1 Cu2+ 1 a 0. 0. 0. 0.94 0 d\nFe1 Fe2+ 1 a 0. 0. 0. 0.06 0 d\nCu2 Cu2+ 2 g 0. 0. 0.3606(2) 1. 0 d\nO1 O2- 4 i 0. 0.5 0.3796(2) 1. 0 d\nO2 O2- 2 g 0. 0. 0.1523(3) 1. 0 d\nO3 O2- 4 l 0.039(8) 0. 0. 0.090(5) 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nY3+ 3.000\nBa2+ 2.000\nCu2+ 1.905\nFe2+ 2.000\nO2- -2.000\n", "composition": {"Ba": 2.0, "Cu": 2.94, "Fe": 0.06, "O": 6.36, "Y": 1.0}, "description": "", "elements": ["Ba", "Cu", "Fe", "O", "Y"], "formula": "Ba2Cu2.94Fe0.06O6.36Y", "identifiers": {"cod_id": "1001829"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "3.8577(1)", "_cell_length_b": "3.8577(1)", "_cell_length_c": "11.7940(3)", "_cell_volume": "175.5", "_chemical_formula_structural": "Y Ba2 (Cu0.94 Fe0.06) Cu2 O6.36", "_chemical_formula_sum": "Ba2 Cu2.94 Fe0.06 O6.36 Y", "_chemical_name_systematic": "Yttrium barium copper iron oxide (1/2/2.94/0.06/6.36)", "_cod_database_code": "1001829", "_cod_original_formula_sum": "Ba2 Cu2.94 Fe.06 O6.36 Y", "_journal_coden_ASTM": "PHYCE6", "_journal_name_full": "Physica C (Amsterdam) (152,1988-)", "_journal_page_first": "10", "_journal_page_last": "20", "_journal_paper_doi": "10.1016/S0921-4534(97)01465-2", "_journal_volume": "288", "_journal_year": "1997", "_publ_section_title": "Influence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study", "_refine_ls_R_factor_all": "0.034", "_space_group_IT_number": "123", "_symmetry_Int_Tables_number": "123", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/m m m", "_symmetry_space_group_name_Hall": "-P 4 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001829", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 3.8577, "alpha": 90.0, "b": 3.8577, "beta": 90.0, "c": 11.794, "gamma": 90.0}, "space_group": "P 4/m m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001830.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001830\nloop_\n_publ_author_name\n'Suard, E'\n'Mirebeau, I'\n'Caignaert, V'\n'Imbert, P'\n'Balagurov, A M'\n_publ_section_title\n;\nInfluence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study\n;\n_journal_coden_ASTM              PHYCE6\n_journal_name_full               'Physica C (Amsterdam) (152,1988-)'\n_journal_page_first              10\n_journal_page_last               20\n_journal_paper_doi               10.1016/S0921-4534(97)01465-2\n_journal_volume                  288\n_journal_year                    1997\n_chemical_formula_structural     'Y Ba2 (Cu0.88 Fe0.12) Cu2 O6.26'\n_chemical_formula_sum            'Ba2 Cu2.88 Fe0.12 O6.26 Y'\n_chemical_name_systematic\n;\nYttrium barium copper iron oxide (1/2/2.88/0.12/6.26)\n;\n_space_group_IT_number           123\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      123\n_symmetry_space_group_name_Hall  '-P 4 2'\n_symmetry_space_group_name_H-M   'P 4/m m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   3.8575(1)\n_cell_length_b                   3.8575(1)\n_cell_length_c                   11.8056(3)\n_cell_volume                     175.7\n_refine_ls_R_factor_all          0.05\n_cod_original_formula_sum        'Ba2 Cu2.88 Fe.12 O6.26 Y'\n_cod_database_code               1001830\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\n-y,x,z\ny,-x,z\ny,x,z\n-y,-x,z\n-x,-y,-z\nx,y,-z\nx,-y,-z\n-x,y,-z\ny,-x,-z\n-y,x,-z\n-y,-x,-z\ny,x,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nY1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d\nBa1 Ba2+ 2 h 0.5 0.5 0.1954(3) 1. 0 d\nCu1 Cu2+ 1 a 0. 0. 0. 0.88 0 d\nFe1 Fe2+ 1 a 0. 0. 0. 0.12 0 d\nCu2 Cu2+ 2 g 0. 0. 0.3606(2) 1. 0 d\nO1 O2- 4 i 0. 0.5 0.3794(2) 1. 0 d\nO2 O2- 2 g 0. 0. 0.1522(3) 1. 0 d\nO3 O2- 4 l 0.069(9) 0. 0. 0.065(5) 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nY3+ 3.000\nBa2+ 2.000\nCu2+ 1.833\nFe2+ 2.000\nO2- -2.000\n", "composition": {"Ba": 2.0, "Cu": 2.88, "Fe": 0.12, "O": 6.26, "Y": 1.0}, "description": "", "elements": ["Ba", "Cu", "Fe", "O", "Y"], "formula": "Ba2Cu2.88Fe0.12O6.26Y", "identifiers": {"cod_id": "1001830"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "3.8575(1)", "_cell_length_b": "3.8575(1)", "_cell_length_c": "11.8056(3)", "_cell_volume": "175.7", "_chemical_formula_structural": "Y Ba2 (Cu0.88 Fe0.12) Cu2 O6.26", "_chemical_formula_sum": "Ba2 Cu2.88 Fe0.12 O6.26 Y", "_chemical_name_systematic": "Yttrium barium copper iron oxide (1/2/2.88/0.12/6.26)", "_cod_database_code": "1001830", "_cod_original_formula_sum": "Ba2 Cu2.88 Fe.12 O6.26 Y", "_journal_coden_ASTM": "PHYCE6", "_journal_name_full": "Physica C (Amsterdam) (152,1988-)", "_journal_page_first": "10", "_journal_page_last": "20", "_journal_paper_doi": "10.1016/S0921-4534(97)01465-2", "_journal_volume": "288", "_journal_year": "1997", "_publ_section_title": "Influence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study", "_refine_ls_R_factor_all": "0.05", "_space_group_IT_number": "123", "_symmetry_Int_Tables_number": "123", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/m m m", "_symmetry_space_group_name_Hall": "-P 4 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001830", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 3.8575, "alpha": 90.0, "b": 3.8575, "beta": 90.0, "c": 11.8056, "gamma": 90.0}, "space_group": "P 4/m m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001831.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001831\nloop_\n_publ_author_name\n'Suard, E'\n'Mirebeau, I'\n'Caignaert, V'\n'Imbert, P'\n'Balagurov, A M'\n_publ_section_title\n;\nInfluence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study\n;\n_journal_coden_ASTM              PHYCE6\n_journal_name_full               'Physica C (Amsterdam) (152,1988-)'\n_journal_page_first              10\n_journal_page_last               20\n_journal_paper_doi               10.1016/S0921-4534(97)01465-2\n_journal_volume                  288\n_journal_year                    1997\n_chemical_formula_structural     'Y Ba2 (Cu0.67 Fe0.33) (Cu1.97 Fe0.03) O6.41'\n_chemical_formula_sum            'Ba2 Cu2.64 Fe0.36 O6.41 Y'\n_chemical_name_systematic\n;\nYttrium barium copper iron oxide (1/2/2.64/0.36/6.41)\n;\n_space_group_IT_number           123\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      123\n_symmetry_space_group_name_Hall  '-P 4 2'\n_symmetry_space_group_name_H-M   'P 4/m m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   3.8697(1)\n_cell_length_b                   3.8697(1)\n_cell_length_c                   11.8353(4)\n_cell_volume                     177.2\n_refine_ls_R_factor_all          0.04\n_cod_original_formula_sum        'Ba2 Cu2.64 Fe.36 O6.41 Y'\n_cod_database_code               1001831\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\n-y,x,z\ny,-x,z\ny,x,z\n-y,-x,z\n-x,-y,-z\nx,y,-z\nx,-y,-z\n-x,y,-z\ny,-x,-z\n-y,x,-z\n-y,-x,-z\ny,x,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nY1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d\nBa1 Ba2+ 2 h 0.5 0.5 0.1949(2) 1. 0 d\nCu1 Cu2+ 1 a 0. 0. 0. 0.67(2) 0 d\nFe1 Fe2+ 1 a 0. 0. 0. 0.33(2) 0 d\nCu2 Cu2+ 2 g -1. -1. -1. 0.985(10) 0 dum\nFe2 Fe2+ 2 g -1. -1. -1. 0.015(10) 0 dum\nO1 O2- 4 i 0. 0.5 0.3798(1) 1. 0 d\nO2 O2- 2 g 0. 0. 0.1527(3) 1. 0 d\nO3 O2- 4 l 0.093(4) 0. 0. 0.1025(50) 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nY3+ 3.000\nBa2+ 2.000\nCu2+ 1.932\nFe2+ 2.000\nO2- -2.000\n", "composition": {"Ba": 2.0, "Cu": 2.64, "Fe": 0.36, "O": 6.41, "Y": 1.0}, "description": "", "elements": ["Ba", "Cu", "Fe", "O", "Y"], "formula": "Ba2Cu2.64Fe0.36O6.41Y", "identifiers": {"cod_id": "1001831"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "3.8697(1)", "_cell_length_b": "3.8697(1)", "_cell_length_c": "11.8353(4)", "_cell_volume": "177.2", "_chemical_formula_structural": "Y Ba2 (Cu0.67 Fe0.33) (Cu1.97 Fe0.03) O6.41", "_chemical_formula_sum": "Ba2 Cu2.64 Fe0.36 O6.41 Y", "_chemical_name_systematic": "Yttrium barium copper iron oxide (1/2/2.64/0.36/6.41)", "_cod_database_code": "1001831", "_cod_original_formula_sum": "Ba2 Cu2.64 Fe.36 O6.41 Y", "_journal_coden_ASTM": "PHYCE6", "_journal_name_full": "Physica C (Amsterdam) (152,1988-)", "_journal_page_first": "10", "_journal_page_last": "20", "_journal_paper_doi": "10.1016/S0921-4534(97)01465-2", "_journal_volume": "288", "_journal_year": "1997", "_publ_section_title": "Influence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study", "_refine_ls_R_factor_all": "0.04", "_space_group_IT_number": "123", "_symmetry_Int_Tables_number": "123", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/m m m", "_symmetry_space_group_name_Hall": "-P 4 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001831", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 3.8697, "alpha": 90.0, "b": 3.8697, "beta": 90.0, "c": 11.8353, "gamma": 90.0}, "space_group": "P 4/m m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001832.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001832\nloop_\n_publ_author_name\n'Suard, E'\n'Mirebeau, I'\n'Caignaert, V'\n'Imbert, P'\n'Balagurov, A M'\n_publ_section_title\n;\nInfluence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study\n;\n_journal_coden_ASTM              PHYCE6\n_journal_name_full               'Physica C (Amsterdam) (152,1988-)'\n_journal_page_first              10\n_journal_page_last               20\n_journal_paper_doi               10.1016/S0921-4534(97)01465-2\n_journal_volume                  288\n_journal_year                    1997\n_chemical_formula_structural     'Y Ba2 (Cu0.60 Fe0.40) (Cu1.92 Fe0.08) O6.46'\n_chemical_formula_sum            'Ba2 Cu2.52 Fe0.48 O6.46 Y'\n_chemical_name_systematic\n;\nYttrium barium copper iron oxide (1/2/2.52/0.48/6.46)\n;\n_space_group_IT_number           123\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      123\n_symmetry_space_group_name_Hall  '-P 4 2'\n_symmetry_space_group_name_H-M   'P 4/m m m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   3.8718(1)\n_cell_length_b                   3.8718(1)\n_cell_length_c                   11.8256(4)\n_cell_volume                     177.3\n_refine_ls_R_factor_all          0.039\n_cod_original_formula_sum        'Ba2 Cu2.52 Fe.48 O6.46 Y'\n_cod_database_code               1001832\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-x,y,z\nx,-y,z\n-y,x,z\ny,-x,z\ny,x,z\n-y,-x,z\n-x,-y,-z\nx,y,-z\nx,-y,-z\n-x,y,-z\ny,-x,-z\n-y,x,-z\n-y,-x,-z\ny,x,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nY1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d\nBa1 Ba2+ 2 h 0.5 0.5 0.1946(2) 1. 0 d\nCu1 Cu2+ 1 a 0. 0. 0. 0.60(2) 0 d\nFe1 Fe2+ 1 a 0. 0. 0. 0.40(2) 0 d\nCu2 Cu2+ 2 g -1. -1. -1. 0.96(1) 0 dum\nFe2 Fe2+ 2 g -1. -1. -1. 0.04(1) 0 dum\nO1 O2- 4 i 0. 0.5 0.3794(2) 1. 0 d\nO2 O2- 2 g 0. 0. 0.1534(3) 1. 0 d\nO3 O2- 4 l 0.090(4) 0. 0. 0.115(5) 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nY3+ 3.000\nBa2+ 2.000\nCu2+ 1.968\nFe2+ 2.000\nO2- -2.000\n", "composition": {"Ba": 2.0, "Cu": 2.52, "Fe": 0.48, "O": 6.46, "Y": 1.0}, "description": "", "elements": ["Ba", "Cu", "Fe", "O", "Y"], "formula": "Ba2Cu2.52Fe0.48O6.46Y", "identifiers": {"cod_id": "1001832"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "3.8718(1)", "_cell_length_b": "3.8718(1)", "_cell_length_c": "11.8256(4)", "_cell_volume": "177.3", "_chemical_formula_structural": "Y Ba2 (Cu0.60 Fe0.40) (Cu1.92 Fe0.08) O6.46", "_chemical_formula_sum": "Ba2 Cu2.52 Fe0.48 O6.46 Y", "_chemical_name_systematic": "Yttrium barium copper iron oxide (1/2/2.52/0.48/6.46)", "_cod_database_code": "1001832", "_cod_original_formula_sum": "Ba2 Cu2.52 Fe.48 O6.46 Y", "_journal_coden_ASTM": "PHYCE6", "_journal_name_full": "Physica C (Amsterdam) (152,1988-)", "_journal_page_first": "10", "_journal_page_last": "20", "_journal_paper_doi": "10.1016/S0921-4534(97)01465-2", "_journal_volume": "288", "_journal_year": "1997", "_publ_section_title": "Influence of a deoxygenation process on the magnetic diagram of iron\ndoped Y Ba2 Cu3 Oy phases: a neutron diffraction study", "_refine_ls_R_factor_all": "0.039", "_space_group_IT_number": "123", "_symmetry_Int_Tables_number": "123", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/m m m", "_symmetry_space_group_name_Hall": "-P 4 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001832", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 3.8718, "alpha": 90.0, "b": 3.8718, "beta": 90.0, "c": 11.8256, "gamma": 90.0}, "space_group": "P 4/m m m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001833.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001833\nloop_\n_publ_author_name\n'Biot, C'\n'Leclaire, A'\n'Borel, M M'\n'Raveau, B'\n_publ_section_title\n;\nRevised crystal structure of molybdenum hydroxymonophosphate, (Mo O2) .\n(H2 O) . (P (O3 O H))\n;\n_journal_coden_ASTM              ZEKRDZ\n_journal_name_full\n;\nZeitschrift fuer Kristallographie (149,1979-)\n;\n_journal_page_first              792\n_journal_page_last               794\n_journal_volume                  212\n_journal_year                    1997\n_chemical_formula_structural     'Mo O2 (P O3 (O H)) (H2 O)'\n_chemical_formula_sum            'H3 Mo O7 P'\n_chemical_name_systematic\n;\nMolybdenum dioxide hydroxotrioxophosphate(V) hydrate\n;\n_space_group_IT_number           11\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      11\n_symmetry_space_group_name_Hall  '-P 2yb'\n_symmetry_space_group_name_H-M   'P 1 21/m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 110.13(1)\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   6.758(1)\n_cell_length_b                   6.339(1)\n_cell_length_c                   7.054(1)\n_cell_volume                     283.7\n_refine_ls_R_factor_all          0.038\n_cod_database_code               1001833\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2+y,-z\n-x,-y,-z\nx,1/2-y,z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo6+ 2 e 0.2778(2) 0.25 0.1748 1. 0 d\nP1 P5+ 2 e 0.3424(4) 0.75 0.3348(4) 1. 0 d\nO1 O2- 2 e 0.046(1) 0.25 0.214(1) 1. 0 d\nO2 O2- 2 e 0.197(1) 0.25 -0.085(1) 1. 0 d\nO3 O2- 4 f 0.3250(7) 0.5616(6) 0.1972(7) 1. 0 d\nO4 O2- 2 e 0.463(1) 0.25 0.484(1) 1. 0 d\nO5 O2- 2 e 0.610(1) 0.25 0.166(1) 1. 2 d\nO6 O2- 2 e 0.153(1) 0.75 0.416(1) 1. 1 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo6+ 6.000\nP5+ 5.000\nO2- -2.000\nH1+ 1.000\n", "composition": {"H": 3.0, "Mo": 1.0, "O": 7.0, "P": 1.0}, "description": "", "elements": ["H", "Mo", "O", "P"], "formula": "H3MoO7P", "identifiers": {"cod_id": "1001833"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "110.13(1)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "6.758(1)", "_cell_length_b": "6.339(1)", "_cell_length_c": "7.054(1)", "_cell_volume": "283.7", "_chemical_formula_structural": "Mo O2 (P O3 (O H)) (H2 O)", "_chemical_formula_sum": "H3 Mo O7 P", "_chemical_name_systematic": "Molybdenum dioxide hydroxotrioxophosphate(V) hydrate", "_cod_database_code": "1001833", "_journal_coden_ASTM": "ZEKRDZ", "_journal_name_full": "Zeitschrift fuer Kristallographie (149,1979-)", "_journal_page_first": "792", "_journal_page_last": "794", "_journal_volume": "212", "_journal_year": "1997", "_publ_section_title": "Revised crystal structure of molybdenum hydroxymonophosphate, (Mo O2) .\n(H2 O) . (P (O3 O H))", "_refine_ls_R_factor_all": "0.038", "_space_group_IT_number": "11", "_symmetry_Int_Tables_number": "11", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/m 1", "_symmetry_space_group_name_Hall": "-P 2yb"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001833", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 6.758, "alpha": 90.0, "b": 6.339, "beta": 110.13, "c": 7.054, "gamma": 90.0}, "space_group": "P 1 21/m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2017-09-01 21:08:54 +0300 (Fri, 01 Sep 2017) $\n#$Revision: 200077 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001834.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001834\nloop_\n_publ_author_name\n'Leclaire, A.'\n'Borel, M. M.'\n'Raveau, B.'\n'Mezaoui, D.'\n_publ_section_title\n;\n Combination of \\a-NbOPO~4 type layers with enantiomorphic \\a'-type layers:\n the \"racemic structure\" of \\a-\\a'-(Nb~0.787~W~0.213OPO~4~)\n;\n_journal_coden_ASTM              ZEKRDZ\n_journal_name_full\n;\nZeitschrift fuer Kristallographie (149,1979-)\n;\n_journal_page_first              837\n_journal_page_last               839\n_journal_paper_doi               10.1524/zkri.1997.212.12.837\n_journal_volume                  212\n_journal_year                    1997\n_chemical_formula_structural     '(Nb0.787 W0.213) O (P O4)'\n_chemical_formula_sum            'Nb0.787 O5 P W0.213'\n_chemical_name_systematic\n;\nNiobium tungsten oxide phosphate(V) (0.79/0.21/1/1) \\a-\\a'\n;\n_space_group_IT_number           129\n_symmetry_cell_setting           tetragonal\n_symmetry_space_group_name_Hall  '-P 4a 2a'\n_symmetry_space_group_name_H-M   'P 4/n m m :2'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   6.3524(7)\n_cell_length_b                   6.3524(7)\n_cell_length_c                   4.0916(5)\n_cell_volume                     165.1\n_refine_ls_R_factor_all          0.024\n_cod_original_sg_symbol_H-M      'P 4/n m m Z'\n_cod_original_formula_sum        'Nb.787 O5 P W.213'\n_cod_database_code               1001834\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2-x,y,z\nx,1/2-y,z\n1/2-x,1/2-y,z\ny,x,z\n1/2-y,x,z\ny,1/2-x,z\n1/2-y,1/2-x,z\n-x,-y,-z\n1/2+x,-y,-z\n-x,1/2+y,-z\n1/2+x,1/2+y,-z\n-y,-x,-z\n1/2+y,-x,-z\n-y,1/2+x,-z\n1/2+y,1/2+x,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNb1 Nb5+ 2 c 0.25 0.25 0.28336(9) 0.787(6) 0 d\nW1 W5+ 2 c 0.25 0.25 0.28336(9) 0.213(6) 0 d\nP1 P5+ 2 a 0.25 0.75 0. 1. 0 d\nO1 O2- 2 c 0.25 0.25 0.710(1) 1. 0 d\nO2 O2- 16 k 0.2154(4) 0.5569(4) 0.2137(5) 0.5 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNb5+ 5.000\nW5+ 5.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"Nb": 0.787, "O": 5.0, "P": 1.0, "W": 0.213}, "description": "", "elements": ["Nb", "O", "P", "W"], "formula": "Nb0.787O5PW0.213", "identifiers": {"cod_id": "1001834"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "6.3524(7)", "_cell_length_b": "6.3524(7)", "_cell_length_c": "4.0916(5)", "_cell_volume": "165.1", "_chemical_formula_structural": "(Nb0.787 W0.213) O (P O4)", "_chemical_formula_sum": "Nb0.787 O5 P W0.213", "_chemical_name_systematic": "Niobium tungsten oxide phosphate(V) (0.79/0.21/1/1) \\a-\\a'", "_cod_database_code": "1001834", "_cod_original_formula_sum": "Nb.787 O5 P W.213", "_cod_original_sg_symbol_H-M": "P 4/n m m Z", "_journal_coden_ASTM": "ZEKRDZ", "_journal_name_full": "Zeitschrift fuer Kristallographie (149,1979-)", "_journal_page_first": "837", "_journal_page_last": "839", "_journal_paper_doi": "10.1524/zkri.1997.212.12.837", "_journal_volume": "212", "_journal_year": "1997", "_publ_section_title": "Combination of \\a-NbOPO~4 type layers with enantiomorphic \\a'-type layers:\n the \"racemic structure\" of \\a-\\a'-(Nb~0.787~W~0.213OPO~4~)", "_refine_ls_R_factor_all": "0.024", "_space_group_IT_number": "129", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/n m m :2", "_symmetry_space_group_name_Hall": "-P 4a 2a"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001834", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 6.3524, "alpha": 90.0, "b": 6.3524, "beta": 90.0, "c": 4.0916, "gamma": 90.0}, "space_group": "P 4/n m m :2"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $\n#$Revision: 282068 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001835.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001835\nloop_\n_publ_author_name\n'Leclaire, A.'\n'Borel, M. M.'\n_publ_section_title\n;\n Le dichlorure de calcium dihydrate\n;\n_journal_name_full               'Acta Crystallographica, Section B'\n_journal_page_first              1608\n_journal_page_last               1610\n_journal_paper_doi               10.1107/S0567740877006645\n_journal_volume                  33\n_journal_year                    1977\n_chemical_compound_source        Synthetic\n_chemical_formula_structural     'Ca Cl2 (H2 O)2'\n_chemical_formula_sum            'Ca Cl2 H4 O2'\n_chemical_name_mineral           Sinjarite\n_chemical_name_systematic        'Calcium chloride dihydrate'\n_space_group_IT_number           60\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      60\n_symmetry_space_group_name_Hall  '-P 2n 2ab'\n_symmetry_space_group_name_H-M   'P b c n'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   5.893(3)\n_cell_length_b                   7.469(2)\n_cell_length_c                   12.070(2)\n_cell_volume                     531.3\n_database_code_amcsd             0009590\n_exptl_crystal_density_diffrn    1.838\n_exptl_crystal_density_meas      1.86\n_refine_ls_R_factor_all          0.083\n_cod_original_formula_sum        'H4 Ca Cl2 O2'\n_cod_database_code               1001835\nloop_\n_space_group_symop_operation_xyz\nx,y,z\n1/2-x,1/2-y,1/2+z\n1/2+x,1/2-y,-z\n-x,y,1/2-z\n-x,-y,-z\n1/2+x,1/2+y,1/2-z\n1/2-x,1/2+y,z\nx,-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nCa1 Ca2+ 4 c 0. 0.2157(2) 0.25 1. 0 d\nCl1 Cl1- 8 d -0.2725(3) 0.4509(2) 0.1380(2) 1. 0 d\nO1 O2- 8 d 0.2645(13) 0.2107(7) 0.1082(5) 1. 0 d\nH1 H1+ 8 d 0.399 0.2909 0.0988 1. 0 d\nH2 H1+ 8 d 0.2498 0.1461 0.036 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nCa2+ 2.000\nCl1- -1.000\nO2- -2.000\nH1+ 1.000\nloop_\n_cod_related_entry_id\n_cod_related_entry_database\n_cod_related_entry_code\n1 AMCSD 0009590\n", "composition": {"Ca": 1.0, "Cl": 2.0, "H": 4.0, "O": 2.0}, "description": "", "elements": ["Ca", "Cl", "H", "O"], "formula": "CaCl2H4O2", "identifiers": {"cod_id": "1001835"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "5.893(3)", "_cell_length_b": "7.469(2)", "_cell_length_c": "12.070(2)", "_cell_volume": "531.3", "_chemical_compound_source": "Synthetic", "_chemical_formula_structural": "Ca Cl2 (H2 O)2", "_chemical_formula_sum": "Ca Cl2 H4 O2", "_chemical_name_mineral": "Sinjarite", "_chemical_name_systematic": "Calcium chloride dihydrate", "_cod_database_code": "1001835", "_cod_original_formula_sum": "H4 Ca Cl2 O2", "_database_code_amcsd": "0009590", "_exptl_crystal_density_diffrn": "1.838", "_exptl_crystal_density_meas": "1.86", "_journal_name_full": "Acta Crystallographica, Section B", "_journal_page_first": "1608", "_journal_page_last": "1610", "_journal_paper_doi": "10.1107/S0567740877006645", "_journal_volume": "33", "_journal_year": "1977", "_publ_section_title": "Le dichlorure de calcium dihydrate", "_refine_ls_R_factor_all": "0.083", "_space_group_IT_number": "60", "_symmetry_Int_Tables_number": "60", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "P b c n", "_symmetry_space_group_name_Hall": "-P 2n 2ab"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001835", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 5.893, "alpha": 90.0, "b": 7.469, "beta": 90.0, "c": 12.07, "gamma": 90.0}, "space_group": "P b c n"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001836.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001836\nloop_\n_publ_author_name\n'Labbe, P H'\n'Goreaud, M'\n'Raveau, B'\n'Monier, J C'\n_publ_section_title\n;\nEtude comparative des structures Mx W O3 de type bronze hexagonal. I.\nAnalyse structurale des bronzes de composition M0.3 W O3 . Stereochimie\ndes elements M=Rb, Tl et In\n;\n_journal_coden_ASTM              ACBCAR\n_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'\n_journal_page_first              1433\n_journal_page_last               1438\n_journal_paper_doi               10.1107/S0567740878005841\n_journal_volume                  34\n_journal_year                    1978\n_chemical_formula_structural     'In0.3 W O3'\n_chemical_formula_sum            'In0.3 O3 W'\n_chemical_name_systematic        'Indium tungsten oxide (0.3/1/3)'\n_space_group_IT_number           193\n_symmetry_cell_setting           hexagonal\n_symmetry_Int_Tables_number      193\n_symmetry_space_group_name_Hall  '-P 6c 2'\n_symmetry_space_group_name_H-M   'P 63/m c m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            6\n_cell_length_a                   7.3750(13)\n_cell_length_b                   7.3750(13)\n_cell_length_c                   7.5009(6)\n_cell_volume                     353.3\n_refine_ls_R_factor_all          0.044\n_cod_original_formula_sum        'In.3 O3 W'\n_cod_database_code               1001836\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,z\nx-y,-y,z\n-x,y-x,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,-z\ny-x,y,-z\nx,x-y,-z\n-x,-y,1/2+z\ny,y-x,1/2+z\nx-y,x,1/2+z\n-y,-x,1/2+z\ny-x,y,1/2+z\nx,x-y,1/2+z\nx,y,1/2-z\n-y,x-y,1/2-z\ny-x,-x,1/2-z\ny,x,1/2-z\nx-y,-y,1/2-z\n-x,y-x,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nW1 W6+ 6 g 0. 0.48154(6) 0.25 1. 0 d\nO1 O2- 24 l 0.2139(16) 0.4214(14) 0.2186(9) 0.5 0 d\nO2 O2- 12 k 0. 0.4673(29) -0.0012(35) 0.5 0 d\nIn1 In1+ 4 e 0. 0. 0.0606(96) 0.18(4) 0 d\nIn2 In1+ 12 k 0. 0.0664(41) 0. 0.09(1) 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nW6+ 5.700\nO2- -2.000\nIn1+ 1.000\n", "composition": {"In": 0.3, "O": 3.0, "W": 1.0}, "description": "", "elements": ["In", "O", "W"], "formula": "In0.3O3W", "identifiers": {"cod_id": "1001836"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "6", "_cell_length_a": "7.3750(13)", "_cell_length_b": "7.3750(13)", "_cell_length_c": "7.5009(6)", "_cell_volume": "353.3", "_chemical_formula_structural": "In0.3 W O3", "_chemical_formula_sum": "In0.3 O3 W", "_chemical_name_systematic": "Indium tungsten oxide (0.3/1/3)", "_cod_database_code": "1001836", "_cod_original_formula_sum": "In.3 O3 W", "_journal_coden_ASTM": "ACBCAR", "_journal_name_full": "Acta Crystallographica B (24,1968-38,1982)", "_journal_page_first": "1433", "_journal_page_last": "1438", "_journal_paper_doi": "10.1107/S0567740878005841", "_journal_volume": "34", "_journal_year": "1978", "_publ_section_title": "Etude comparative des structures Mx W O3 de type bronze hexagonal. I.\nAnalyse structurale des bronzes de composition M0.3 W O3 . Stereochimie\ndes elements M=Rb, Tl et In", "_refine_ls_R_factor_all": "0.044", "_space_group_IT_number": "193", "_symmetry_Int_Tables_number": "193", "_symmetry_cell_setting": "hexagonal", "_symmetry_space_group_name_H-M": "P 63/m c m", "_symmetry_space_group_name_Hall": "-P 6c 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001836", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "hexagonal", "lattice": {"a": 7.375, "alpha": 90.0, "b": 7.375, "beta": 90.0, "c": 7.5009, "gamma": 120.0}, "space_group": "P 63/m c m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001837.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001837\nloop_\n_publ_author_name\n'Rebbah, A'\n'Leclaire, A'\n'Yazbeck, J'\n'Deschanvres, A'\n_publ_section_title\n;\nStructure de l'iodure de cadmium et d'arsenic Cd2 As3 I\n;\n_journal_coden_ASTM              ACBCAR\n_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'\n_journal_page_first              2197\n_journal_page_last               2199\n_journal_paper_doi               10.1107/S0567740879008773\n_journal_volume                  35\n_journal_year                    1979\n_chemical_formula_structural     'Cd2 As3 I'\n_chemical_formula_sum            'As3 Cd2 I'\n_chemical_name_systematic        'Cadmium arsenide iodide (2/3/1)'\n_space_group_IT_number           9\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      9\n_symmetry_space_group_name_Hall  'C -2yc'\n_symmetry_space_group_name_H-M   'C 1 c 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 100.65(2)\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   8.436(1)\n_cell_length_b                   9.594(2)\n_cell_length_c                   7.952(2)\n_cell_volume                     632.5\n_refine_ls_R_factor_all          0.08\n_cod_database_code               1001837\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\nx,-y,1/2+z\n1/2+x,1/2+y,z\n1/2+x,1/2-y,1/2+z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nI1 0.00485(6) -0.00037(12) 0.00173(6) 0.00310(4) -0.00025(16) 0.01189(13)\nCd1 0.00563(18) 0.00114(13) 0.00224(14) 0.00414(14) 0.00022(16) 0.00816(22)\nCd2 0.00558(18) -0.00191(13) 0.00179(15) 0.00462(15) 0.00053(16) 0.00877(25)\nAs1 0.00456(22) 0.00075(14) 0.00052(18) 0.00368(20) 0.00046(16) 0.00448(25)\nAs2 0.00338(8) -0.00010(17) 0.00127(6) 0.00243(6) 0.00017(22) 0.00584(10)\nAs3 0.00384(19) 0.00123(13) 0.00144(17) 0.00254(16) 0.00055(15) 0.00595(26)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nI1 I0 4 a 0.2437(3) 0.37342(6) 0.0341(4) 1. 0 d\nCd1 Cd0 4 a 0. 0.1451(2) 0. 1. 0 d\nCd2 Cd0 4 a 0.4907(1) 0.1432(2) 0.0807(1) 1. 0 d\nAs1 As0 4 a 0.1203(3) 0.0479(2) 0.3176(3) 1. 0 d\nAs2 As0 4 a -0.2582(3) 0.2905(1) 0.0390(4) 1. 0 d\nAs3 As0 4 a 0.3693(3) 0.0469(2) -0.2427(3) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nI0 0.000\nCd0 0.000\nAs0 0.000\n", "composition": {"As": 3.0, "Cd": 2.0, "I": 1.0}, "description": "", "elements": ["As", "Cd", "I"], "formula": "As3Cd2I", "identifiers": {"cod_id": "1001837"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "100.65(2)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "8.436(1)", "_cell_length_b": "9.594(2)", "_cell_length_c": "7.952(2)", "_cell_volume": "632.5", "_chemical_formula_structural": "Cd2 As3 I", "_chemical_formula_sum": "As3 Cd2 I", "_chemical_name_systematic": "Cadmium arsenide iodide (2/3/1)", "_cod_database_code": "1001837", "_journal_coden_ASTM": "ACBCAR", "_journal_name_full": "Acta Crystallographica B (24,1968-38,1982)", "_journal_page_first": "2197", "_journal_page_last": "2199", "_journal_paper_doi": "10.1107/S0567740879008773", "_journal_volume": "35", "_journal_year": "1979", "_publ_section_title": "Structure de l'iodure de cadmium et d'arsenic Cd2 As3 I", "_refine_ls_R_factor_all": "0.08", "_space_group_IT_number": "9", "_symmetry_Int_Tables_number": "9", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "C 1 c 1", "_symmetry_space_group_name_Hall": "C -2yc"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001837", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 8.436, "alpha": 90.0, "b": 9.594, "beta": 100.65, "c": 7.952, "gamma": 90.0}, "space_group": "C 1 c 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001838.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001838\nloop_\n_publ_author_name\n'Michel, C'\n'Buisson, G'\n'Bertaut, E F'\n_publ_section_title              'Structure de Y2 Si O5'\n_journal_coden_ASTM              CHDBAN\n_journal_name_full\n;\nComptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,\nSerie B\n;\n_journal_page_first              397\n_journal_page_last               399\n_journal_volume                  264\n_journal_year                    1967\n_chemical_formula_structural     'Y2 Si O5'\n_chemical_formula_sum            'O5 Si Y2'\n_chemical_name_systematic        'Yttrium silicate oxide'\n_space_group_IT_number           15\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      15\n_symmetry_space_group_name_Hall  '-B 2b'\n_symmetry_space_group_name_H-M   'B 1 1 2/b'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                122.25\n_cell_formula_units_Z            8\n_cell_length_a                   14.59\n_cell_length_b                   10.52\n_cell_length_c                   6.82\n_cell_volume                     885.3\n_exptl_crystal_density_meas      4\n_refine_ls_R_factor_all          0.114\n_cod_database_code               1001838\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2-y,z\n-x,-y,-z\nx,1/2+y,-z\n1/2+x,y,1/2+z\n1/2-x,1/2-y,1/2+z\n1/2-x,-y,1/2-z\n1/2+x,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nY1 Y3+ 8 f 0.537(1) -0.031(1) 0.241(2) 1. 0 d\nY2 Y3+ 8 f 0.357(1) -0.335(2) 0.880(2) 1. 0 d\nSi1 Si4+ 8 f 0.316(3) -0.304(5) 0.414(6) 1. 0 d\nO1 O2- 8 f 0.374(6) -0.334(10) 0.213(13) 1. 0 d\nO2 O2- 8 f 0.407(6) -0.156(10) 0.492(10) 1. 0 d\nO3 O2- 8 f 0.204(6) -0.325(10) 0.372(10) 1. 0 d\nO4 O2- 8 f 0.312(6) -0.404(10) 0.594(10) 1. 0 d\nO5 O2- 8 f 0.519(6) -0.106(10) 0.915(10) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nY3+ 3.000\nSi4+ 4.000\nO2- -2.000\n", "composition": {"O": 5.0, "Si": 1.0, "Y": 2.0}, "description": "", "elements": ["O", "Si", "Y"], "formula": "O5SiY2", "identifiers": {"cod_id": "1001838"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "122.25", "_cell_formula_units_Z": "8", "_cell_length_a": "14.59", "_cell_length_b": "10.52", "_cell_length_c": "6.82", "_cell_volume": "885.3", "_chemical_formula_structural": "Y2 Si O5", "_chemical_formula_sum": "O5 Si Y2", "_chemical_name_systematic": "Yttrium silicate oxide", "_cod_database_code": "1001838", "_exptl_crystal_density_meas": "4", "_journal_coden_ASTM": "CHDBAN", "_journal_name_full": "Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,\nSerie B", "_journal_page_first": "397", "_journal_page_last": "399", "_journal_volume": "264", "_journal_year": "1967", "_publ_section_title": "Structure de Y2 Si O5", "_refine_ls_R_factor_all": "0.114", "_space_group_IT_number": "15", "_symmetry_Int_Tables_number": "15", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "B 1 1 2/b", "_symmetry_space_group_name_Hall": "-B 2b"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001838", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 14.59, "alpha": 90.0, "b": 10.52, "beta": 90.0, "c": 6.82, "gamma": 122.25}, "space_group": "B 1 1 2/b"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $\n#$Revision: 282068 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001839.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001839\nloop_\n_publ_author_name\n'Gasperin, M'\n_publ_section_title\n;\nSynthese et identification de deux oxydes doubles de tantale et d'etain.\n;\n_journal_coden_ASTM              COREAF\n_journal_name_full\n;\nComptes Rendus Hebdomadaires des Seances de l'Academie des Sciences\n(1884 - 1965)\n;\n_journal_page_first              2340\n_journal_page_last               2342\n_journal_volume                  240\n_journal_year                    1955\n_chemical_compound_source        synthetic\n_chemical_formula_structural     'Sn2 (Ta2 O7)'\n_chemical_formula_sum            'O7 Sn2 Ta2'\n_chemical_name_mineral           Stannomicrolite\n_chemical_name_systematic        'Ditin ditantalate'\n_space_group_IT_number           227\n_symmetry_cell_setting           cubic\n_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'\n_symmetry_space_group_name_H-M   'F d -3 m :1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            8\n_cell_length_a                   10.48\n_cell_length_b                   10.48\n_cell_length_c                   10.48\n_cell_volume                     1151.0\n_database_code_amcsd             0012249\n_exptl_crystal_density_diffrn    8.209\n_cod_original_sg_symbol_H-M      'F d -3 m S'\n_cod_database_code               1001839\nloop_\n_space_group_symop_operation_xyz\nx,y,z\ny,z,x\nz,x,y\nx,z,y\ny,x,z\nz,y,x\nx,-y,-z\ny,-z,-x\nz,-x,-y\nx,-z,-y\ny,-x,-z\nz,-y,-x\n-x,y,-z\n-y,z,-x\n-z,x,-y\n-x,z,-y\n-y,x,-z\n-z,y,-x\n-x,-y,z\n-y,-z,x\n-z,-x,y\n-x,-z,y\n-y,-x,z\n-z,-y,x\n1/4-x,1/4-y,1/4-z\n1/4-y,1/4-z,1/4-x\n1/4-z,1/4-x,1/4-y\n1/4-x,1/4-z,1/4-y\n1/4-y,1/4-x,1/4-z\n1/4-z,1/4-y,1/4-x\n1/4-x,1/4+y,1/4+z\n1/4-y,1/4+z,1/4+x\n1/4-z,1/4+x,1/4+y\n1/4-x,1/4+z,1/4+y\n1/4-y,1/4+x,1/4+z\n1/4-z,1/4+y,1/4+x\n1/4+x,1/4-y,1/4+z\n1/4+y,1/4-z,1/4+x\n1/4+z,1/4-x,1/4+y\n1/4+x,1/4-z,1/4+y\n1/4+y,1/4-x,1/4+z\n1/4+z,1/4-y,1/4+x\n1/4+x,1/4+y,1/4-z\n1/4+y,1/4+z,1/4-x\n1/4+z,1/4+x,1/4-y\n1/4+x,1/4+z,1/4-y\n1/4+y,1/4+x,1/4-z\n1/4+z,1/4+y,1/4-x\nx,1/2+y,1/2+z\n1/2+x,y,1/2+z\n1/2+x,1/2+y,z\ny,1/2+z,1/2+x\n1/2+y,z,1/2+x\n1/2+y,1/2+z,x\nz,1/2+x,1/2+y\n1/2+z,x,1/2+y\n1/2+z,1/2+x,y\nx,1/2+z,1/2+y\n1/2+x,z,1/2+y\n1/2+x,1/2+z,y\ny,1/2+x,1/2+z\n1/2+y,x,1/2+z\n1/2+y,1/2+x,z\nz,1/2+y,1/2+x\n1/2+z,y,1/2+x\n1/2+z,1/2+y,x\nx,1/2-y,1/2-z\n1/2+x,-y,1/2-z\n1/2+x,1/2-y,-z\ny,1/2-z,1/2-x\n1/2+y,-z,1/2-x\n1/2+y,1/2-z,-x\nz,1/2-x,1/2-y\n1/2+z,-x,1/2-y\n1/2+z,1/2-x,-y\nx,1/2-z,1/2-y\n1/2+x,-z,1/2-y\n1/2+x,1/2-z,-y\ny,1/2-x,1/2-z\n1/2+y,-x,1/2-z\n1/2+y,1/2-x,-z\nz,1/2-y,1/2-x\n1/2+z,-y,1/2-x\n1/2+z,1/2-y,-x\n-x,1/2+y,1/2-z\n1/2-x,y,1/2-z\n1/2-x,1/2+y,-z\n-y,1/2+z,1/2-x\n1/2-y,z,1/2-x\n1/2-y,1/2+z,-x\n-z,1/2+x,1/2-y\n1/2-z,x,1/2-y\n1/2-z,1/2+x,-y\n-x,1/2+z,1/2-y\n1/2-x,z,1/2-y\n1/2-x,1/2+z,-y\n-y,1/2+x,1/2-z\n1/2-y,x,1/2-z\n1/2-y,1/2+x,-z\n-z,1/2+y,1/2-x\n1/2-z,y,1/2-x\n1/2-z,1/2+y,-x\n-x,1/2-y,1/2+z\n1/2-x,-y,1/2+z\n1/2-x,1/2-y,z\n-y,1/2-z,1/2+x\n1/2-y,-z,1/2+x\n1/2-y,1/2-z,x\n-z,1/2-x,1/2+y\n1/2-z,-x,1/2+y\n1/2-z,1/2-x,y\n-x,1/2-z,1/2+y\n1/2-x,-z,1/2+y\n1/2-x,1/2-z,y\n-y,1/2-x,1/2+z\n1/2-y,-x,1/2+z\n1/2-y,1/2-x,z\n-z,1/2-y,1/2+x\n1/2-z,-y,1/2+x\n1/2-z,1/2-y,x\n1/4-x,3/4-y,3/4-z\n3/4-x,1/4-y,3/4-z\n3/4-x,3/4-y,1/4-z\n1/4-y,3/4-z,3/4-x\n3/4-y,1/4-z,3/4-x\n3/4-y,3/4-z,1/4-x\n1/4-z,3/4-x,3/4-y\n3/4-z,1/4-x,3/4-y\n3/4-z,3/4-x,1/4-y\n1/4-x,3/4-z,3/4-y\n3/4-x,1/4-z,3/4-y\n3/4-x,3/4-z,1/4-y\n1/4-y,3/4-x,3/4-z\n3/4-y,1/4-x,3/4-z\n3/4-y,3/4-x,1/4-z\n1/4-z,3/4-y,3/4-x\n3/4-z,1/4-y,3/4-x\n3/4-z,3/4-y,1/4-x\n1/4-x,3/4+y,3/4+z\n3/4-x,1/4+y,3/4+z\n3/4-x,3/4+y,1/4+z\n1/4-y,3/4+z,3/4+x\n3/4-y,1/4+z,3/4+x\n3/4-y,3/4+z,1/4+x\n1/4-z,3/4+x,3/4+y\n3/4-z,1/4+x,3/4+y\n3/4-z,3/4+x,1/4+y\n1/4-x,3/4+z,3/4+y\n3/4-x,1/4+z,3/4+y\n3/4-x,3/4+z,1/4+y\n1/4-y,3/4+x,3/4+z\n3/4-y,1/4+x,3/4+z\n3/4-y,3/4+x,1/4+z\n1/4-z,3/4+y,3/4+x\n3/4-z,1/4+y,3/4+x\n3/4-z,3/4+y,1/4+x\n1/4+x,3/4-y,3/4+z\n3/4+x,1/4-y,3/4+z\n3/4+x,3/4-y,1/4+z\n1/4+y,3/4-z,3/4+x\n3/4+y,1/4-z,3/4+x\n3/4+y,3/4-z,1/4+x\n1/4+z,3/4-x,3/4+y\n3/4+z,1/4-x,3/4+y\n3/4+z,3/4-x,1/4+y\n1/4+x,3/4-z,3/4+y\n3/4+x,1/4-z,3/4+y\n3/4+x,3/4-z,1/4+y\n1/4+y,3/4-x,3/4+z\n3/4+y,1/4-x,3/4+z\n3/4+y,3/4-x,1/4+z\n1/4+z,3/4-y,3/4+x\n3/4+z,1/4-y,3/4+x\n3/4+z,3/4-y,1/4+x\n1/4+x,3/4+y,3/4-z\n3/4+x,1/4+y,3/4-z\n3/4+x,3/4+y,1/4-z\n1/4+y,3/4+z,3/4-x\n3/4+y,1/4+z,3/4-x\n3/4+y,3/4+z,1/4-x\n1/4+z,3/4+x,3/4-y\n3/4+z,1/4+x,3/4-y\n3/4+z,3/4+x,1/4-y\n1/4+x,3/4+z,3/4-y\n3/4+x,1/4+z,3/4-y\n3/4+x,3/4+z,1/4-y\n1/4+y,3/4+x,3/4-z\n3/4+y,1/4+x,3/4-z\n3/4+y,3/4+x,1/4-z\n1/4+z,3/4+y,3/4-x\n3/4+z,1/4+y,3/4-x\n3/4+z,3/4+y,1/4-x\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTa1 Ta5+ 16 c 0.125 0.125 0.125 1. 0 d\nSn1 Sn2+ 16 d 0.625 0.625 0.625 1. 0 d\nO1 O2- 8 b 0.5 0.5 0.5 1. 0 d\nO2 O2- 48 f 0.2 0. 0. 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTa5+ 5.000\nSn2+ 2.000\nO2- -2.000\nloop_\n_cod_related_entry_id\n_cod_related_entry_database\n_cod_related_entry_code\n1 AMCSD 0012249\n", "composition": {"O": 7.0, "Sn": 2.0, "Ta": 2.0}, "description": "", "elements": ["O", "Sn", "Ta"], "formula": "O7Sn2Ta2", "identifiers": {"cod_id": "1001839"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "8", "_cell_length_a": "10.48", "_cell_length_b": "10.48", "_cell_length_c": "10.48", "_cell_volume": "1151.0", "_chemical_compound_source": "synthetic", "_chemical_formula_structural": "Sn2 (Ta2 O7)", "_chemical_formula_sum": "O7 Sn2 Ta2", "_chemical_name_mineral": "Stannomicrolite", "_chemical_name_systematic": "Ditin ditantalate", "_cod_database_code": "1001839", "_cod_original_sg_symbol_H-M": "F d -3 m S", "_database_code_amcsd": "0012249", "_exptl_crystal_density_diffrn": "8.209", "_journal_coden_ASTM": "COREAF", "_journal_name_full": "Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences\n(1884 - 1965)", "_journal_page_first": "2340", "_journal_page_last": "2342", "_journal_volume": "240", "_journal_year": "1955", "_publ_section_title": "Synthese et identification de deux oxydes doubles de tantale et d'etain.", "_space_group_IT_number": "227", "_symmetry_cell_setting": "cubic", "_symmetry_space_group_name_H-M": "F d -3 m :1", "_symmetry_space_group_name_Hall": "F 4d 2 3 -1d"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001839", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "cubic", "lattice": {"a": 10.48, "alpha": 90.0, "b": 10.48, "beta": 90.0, "c": 10.48, "gamma": 90.0}, "space_group": "F d -3 m :1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $\n#$Revision: 176729 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001840.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001840\nloop_\n_publ_author_name\n'Gasperin, M'\n_publ_section_title\n;\nContribution a l'etude de quelques oxydes doubles que forme le tantale\navec l'etain, l'uranium et le calcium.\n;\n_journal_coden_ASTM              BUFCAE\n_journal_name_full\n;\nBulletin de la Societe Francaise de Mineralogie et de Cristallographie\n(72,1949-100,1977)\n;\n_journal_page_first              1\n_journal_page_last               21\n_journal_volume                  83\n_journal_year                    1960\n_chemical_compound_source        synthetic\n_chemical_formula_structural     'Sn2 Ta2 O7'\n_chemical_formula_sum            'O7 Sn2 Ta2'\n_chemical_name_mineral           Stannomicrolite\n_chemical_name_systematic        'Ditin ditantalum oxide'\n_space_group_IT_number           227\n_symmetry_cell_setting           cubic\n_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'\n_symmetry_space_group_name_H-M   'F d -3 m :1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            8\n_cell_length_a                   10.470(5)\n_cell_length_b                   10.470(5)\n_cell_length_c                   10.470(5)\n_cell_volume                     1147.7\n_cod_original_sg_symbol_H-M      'F d -3 m S'\n_cod_database_code               1001840\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\ny,z,x\nz,x,y\nx,z,y\ny,x,z\nz,y,x\nx,-y,-z\ny,-z,-x\nz,-x,-y\nx,-z,-y\ny,-x,-z\nz,-y,-x\n-x,y,-z\n-y,z,-x\n-z,x,-y\n-x,z,-y\n-y,x,-z\n-z,y,-x\n-x,-y,z\n-y,-z,x\n-z,-x,y\n-x,-z,y\n-y,-x,z\n-z,-y,x\n1/4-x,1/4-y,1/4-z\n1/4-y,1/4-z,1/4-x\n1/4-z,1/4-x,1/4-y\n1/4-x,1/4-z,1/4-y\n1/4-y,1/4-x,1/4-z\n1/4-z,1/4-y,1/4-x\n1/4-x,1/4+y,1/4+z\n1/4-y,1/4+z,1/4+x\n1/4-z,1/4+x,1/4+y\n1/4-x,1/4+z,1/4+y\n1/4-y,1/4+x,1/4+z\n1/4-z,1/4+y,1/4+x\n1/4+x,1/4-y,1/4+z\n1/4+y,1/4-z,1/4+x\n1/4+z,1/4-x,1/4+y\n1/4+x,1/4-z,1/4+y\n1/4+y,1/4-x,1/4+z\n1/4+z,1/4-y,1/4+x\n1/4+x,1/4+y,1/4-z\n1/4+y,1/4+z,1/4-x\n1/4+z,1/4+x,1/4-y\n1/4+x,1/4+z,1/4-y\n1/4+y,1/4+x,1/4-z\n1/4+z,1/4+y,1/4-x\nx,1/2+y,1/2+z\n1/2+x,y,1/2+z\n1/2+x,1/2+y,z\ny,1/2+z,1/2+x\n1/2+y,z,1/2+x\n1/2+y,1/2+z,x\nz,1/2+x,1/2+y\n1/2+z,x,1/2+y\n1/2+z,1/2+x,y\nx,1/2+z,1/2+y\n1/2+x,z,1/2+y\n1/2+x,1/2+z,y\ny,1/2+x,1/2+z\n1/2+y,x,1/2+z\n1/2+y,1/2+x,z\nz,1/2+y,1/2+x\n1/2+z,y,1/2+x\n1/2+z,1/2+y,x\nx,1/2-y,1/2-z\n1/2+x,-y,1/2-z\n1/2+x,1/2-y,-z\ny,1/2-z,1/2-x\n1/2+y,-z,1/2-x\n1/2+y,1/2-z,-x\nz,1/2-x,1/2-y\n1/2+z,-x,1/2-y\n1/2+z,1/2-x,-y\nx,1/2-z,1/2-y\n1/2+x,-z,1/2-y\n1/2+x,1/2-z,-y\ny,1/2-x,1/2-z\n1/2+y,-x,1/2-z\n1/2+y,1/2-x,-z\nz,1/2-y,1/2-x\n1/2+z,-y,1/2-x\n1/2+z,1/2-y,-x\n-x,1/2+y,1/2-z\n1/2-x,y,1/2-z\n1/2-x,1/2+y,-z\n-y,1/2+z,1/2-x\n1/2-y,z,1/2-x\n1/2-y,1/2+z,-x\n-z,1/2+x,1/2-y\n1/2-z,x,1/2-y\n1/2-z,1/2+x,-y\n-x,1/2+z,1/2-y\n1/2-x,z,1/2-y\n1/2-x,1/2+z,-y\n-y,1/2+x,1/2-z\n1/2-y,x,1/2-z\n1/2-y,1/2+x,-z\n-z,1/2+y,1/2-x\n1/2-z,y,1/2-x\n1/2-z,1/2+y,-x\n-x,1/2-y,1/2+z\n1/2-x,-y,1/2+z\n1/2-x,1/2-y,z\n-y,1/2-z,1/2+x\n1/2-y,-z,1/2+x\n1/2-y,1/2-z,x\n-z,1/2-x,1/2+y\n1/2-z,-x,1/2+y\n1/2-z,1/2-x,y\n-x,1/2-z,1/2+y\n1/2-x,-z,1/2+y\n1/2-x,1/2-z,y\n-y,1/2-x,1/2+z\n1/2-y,-x,1/2+z\n1/2-y,1/2-x,z\n-z,1/2-y,1/2+x\n1/2-z,-y,1/2+x\n1/2-z,1/2-y,x\n1/4-x,3/4-y,3/4-z\n3/4-x,1/4-y,3/4-z\n3/4-x,3/4-y,1/4-z\n1/4-y,3/4-z,3/4-x\n3/4-y,1/4-z,3/4-x\n3/4-y,3/4-z,1/4-x\n1/4-z,3/4-x,3/4-y\n3/4-z,1/4-x,3/4-y\n3/4-z,3/4-x,1/4-y\n1/4-x,3/4-z,3/4-y\n3/4-x,1/4-z,3/4-y\n3/4-x,3/4-z,1/4-y\n1/4-y,3/4-x,3/4-z\n3/4-y,1/4-x,3/4-z\n3/4-y,3/4-x,1/4-z\n1/4-z,3/4-y,3/4-x\n3/4-z,1/4-y,3/4-x\n3/4-z,3/4-y,1/4-x\n1/4-x,3/4+y,3/4+z\n3/4-x,1/4+y,3/4+z\n3/4-x,3/4+y,1/4+z\n1/4-y,3/4+z,3/4+x\n3/4-y,1/4+z,3/4+x\n3/4-y,3/4+z,1/4+x\n1/4-z,3/4+x,3/4+y\n3/4-z,1/4+x,3/4+y\n3/4-z,3/4+x,1/4+y\n1/4-x,3/4+z,3/4+y\n3/4-x,1/4+z,3/4+y\n3/4-x,3/4+z,1/4+y\n1/4-y,3/4+x,3/4+z\n3/4-y,1/4+x,3/4+z\n3/4-y,3/4+x,1/4+z\n1/4-z,3/4+y,3/4+x\n3/4-z,1/4+y,3/4+x\n3/4-z,3/4+y,1/4+x\n1/4+x,3/4-y,3/4+z\n3/4+x,1/4-y,3/4+z\n3/4+x,3/4-y,1/4+z\n1/4+y,3/4-z,3/4+x\n3/4+y,1/4-z,3/4+x\n3/4+y,3/4-z,1/4+x\n1/4+z,3/4-x,3/4+y\n3/4+z,1/4-x,3/4+y\n3/4+z,3/4-x,1/4+y\n1/4+x,3/4-z,3/4+y\n3/4+x,1/4-z,3/4+y\n3/4+x,3/4-z,1/4+y\n1/4+y,3/4-x,3/4+z\n3/4+y,1/4-x,3/4+z\n3/4+y,3/4-x,1/4+z\n1/4+z,3/4-y,3/4+x\n3/4+z,1/4-y,3/4+x\n3/4+z,3/4-y,1/4+x\n1/4+x,3/4+y,3/4-z\n3/4+x,1/4+y,3/4-z\n3/4+x,3/4+y,1/4-z\n1/4+y,3/4+z,3/4-x\n3/4+y,1/4+z,3/4-x\n3/4+y,3/4+z,1/4-x\n1/4+z,3/4+x,3/4-y\n3/4+z,1/4+x,3/4-y\n3/4+z,3/4+x,1/4-y\n1/4+x,3/4+z,3/4-y\n3/4+x,1/4+z,3/4-y\n3/4+x,3/4+z,1/4-y\n1/4+y,3/4+x,3/4-z\n3/4+y,1/4+x,3/4-z\n3/4+y,3/4+x,1/4-z\n1/4+z,3/4+y,3/4-x\n3/4+z,1/4+y,3/4-x\n3/4+z,3/4+y,1/4-x\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTa1 Ta5+ 16 c 0.125 0.125 0.125 1. 0 d\nSn1 Sn2+ 16 d 0.625 0.625 0.625 1. 0 d\nO1 O2- 8 b 0.5 0.5 0.5 1. 0 d\nO2 O2- 48 f 0.2 0. 0. 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTa5+ 5.000\nSn2+ 2.000\nO2- -2.000\n", "composition": {"O": 7.0, "Sn": 2.0, "Ta": 2.0}, "description": "", "elements": ["O", "Sn", "Ta"], "formula": "O7Sn2Ta2", "identifiers": {"cod_id": "1001840"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "8", "_cell_length_a": "10.470(5)", "_cell_length_b": "10.470(5)", "_cell_length_c": "10.470(5)", "_cell_volume": "1147.7", "_chemical_compound_source": "synthetic", "_chemical_formula_structural": "Sn2 Ta2 O7", "_chemical_formula_sum": "O7 Sn2 Ta2", "_chemical_name_mineral": "Stannomicrolite", "_chemical_name_systematic": "Ditin ditantalum oxide", "_cod_database_code": "1001840", "_cod_original_sg_symbol_H-M": "F d -3 m S", "_journal_coden_ASTM": "BUFCAE", "_journal_name_full": "Bulletin de la Societe Francaise de Mineralogie et de Cristallographie\n(72,1949-100,1977)", "_journal_page_first": "1", "_journal_page_last": "21", "_journal_volume": "83", "_journal_year": "1960", "_publ_section_title": "Contribution a l'etude de quelques oxydes doubles que forme le tantale\navec l'etain, l'uranium et le calcium.", "_space_group_IT_number": "227", "_symmetry_cell_setting": "cubic", "_symmetry_space_group_name_H-M": "F d -3 m :1", "_symmetry_space_group_name_Hall": "F 4d 2 3 -1d"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001840", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "cubic", "lattice": {"a": 10.47, "alpha": 90.0, "b": 10.47, "beta": 90.0, "c": 10.47, "gamma": 90.0}, "space_group": "F d -3 m :1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $\n#$Revision: 277833 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001841.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001841\nloop_\n_publ_author_name\n'Baud, G'\n'Besse, J'\n'Chevalier, R'\n'Gasperin, M'\n_publ_section_title              'Structure cristalline de La3 Re O8'\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              267\n_journal_page_last               272\n_journal_paper_doi               10.1016/0022-4596(79)90232-9\n_journal_volume                  29\n_journal_year                    1979\n_chemical_formula_structural     'La3 Re O8'\n_chemical_formula_sum            'La3 O8 Re'\n_chemical_name_systematic        'Trilanthanum rhenium(VII) oxide'\n_space_group_IT_number           4\n_space_group_name_Hall           'P 2yb (-1/2*x+z,1/2*x,y)'\n_space_group_name_H-M_alt        'P 1 21 1 (c,2*a+c,b)'\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      4\n_symmetry_space_group_name_H-M   'P 1 21 1 (c,2*a+c,b)'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            16\n_cell_length_a                   17.53499(1100)\n_cell_length_b                   11.889(7)\n_cell_length_c                   12.816(8)\n_cell_volume                     2671.8\n_exptl_crystal_density_meas      7.27\n_refine_ls_R_factor_all          0.09\n_cod_original_sg_symbol_H-M      'C 1 1 21'\n_cod_database_code               1001841\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,1/2+z\n1/2+x,1/2+y,z\n1/2-x,1/2-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nRe1 Re7+ 4 c 0.6228(1) 0.0014(2) 0.0601(2) 1. 0 d\nRe2 Re7+ 4 c 0.1261(1) 0.0004(2) 0.0369(2) 1. 0 d\nRe3 Re7+ 4 c 0.6235(2) 0.2538(3) 0.4117 1. 0 d\nRe4 Re7+ 4 c 0.6236(2) 0.7495(3) 0.4104(2) 1. 0 d\nLa1 La3+ 4 c 0.6282(2) 0.0036(4) 0.6357(3) 1. 0 d\nLa2 La3+ 4 c 0.6233(2) 0.5020(4) 0.6219(3) 1. 0 d\nLa3 La3+ 4 c 0.6253(2) 0.2654(2) 0.8350(3) 1. 0 d\nLa4 La3+ 4 c 0.7341(2) 0.2383(3) 0.1150(3) 1. 0 d\nLa5 La3+ 4 c 0.0152(2) 0.2358(4) 0.1034(3) 1. 0 d\nLa6 La3+ 4 c 0.7505(2) 0.0079(3) 0.3662(3) 1. 0 d\nLa7 La3+ 4 c 0.0086(2) 0.0094(4) 0.3546(4) 1. 0 d\nLa8 La3+ 4 c 0.7312(2) 0.4986(2) 0.3349(3) 1. 0 d\nLa9 La3+ 4 c 0.0217(2) 0.4978(3) 0.3356(3) 1. 0 d\nLa10 La3+ 4 c 0.7666(2) 0.2380(2) 0.6189(3) 1. 0 d\nLa11 La3+ 4 c 0.6244(2) 0.7338(3) 0.8314(3) 1. 0 d\nLa12 La3+ 4 c 0.0115(3) 0.7610(5) 0.1176(5) 1. 0 d\nO1 O2- 4 c 0.5156 0.9804 0.0624 1. 0 d\nO2 O2- 4 c 0.7275 0.006 0.0539 1. 0 d\nO3 O2- 4 c 0.6349 -0.0207 0.2087 1. 0 d\nO4 O2- 4 c 0.6178 -0.0237 0.918 1. 0 d\nO5 O2- 4 c 0.626 0.153 0.0195 1. 0 d\nO6 O2- 4 c 0.6164 0.838 0.0546 1. 0 d\nO7 O2- 4 c 0.0148 0.0021 0.029 1. 0 d\nO8 O2- 4 c 0.2342 -0.0044 0.0312 1. 0 d\nO9 O2- 4 c 0.1107 0.0328 0.1812 1. 0 d\nO10 O2- 4 c 0.1329 -0.0183 0.8871 1. 0 d\nO11 O2- 4 c 0.142 0.145 0. 1. 0 d\nO12 O2- 4 c 0.1292 0.8566 0.0839 1. 0 d\nO13 O2- 4 c 0.519 0.2861 0.4151 1. 0 d\nO14 O2- 4 c 0.7329 0.261 0.4138 1. 0 d\nO15 O2- 4 c 0.6207 0.237 0.5677 1. 0 d\nO16 O2- 4 c 0.6241 0.2735 0.263 1. 0 d\nO17 O2- 4 c 0.6349 0.3996 0.4585 1. 0 d\nO18 O2- 4 c 0.6178 0.1025 0.415 1. 0 d\nO19 O2- 4 c 0.516 0.7894 0.4229 1. 0 d\nO20 O2- 4 c 0.7357 0.77 0.4252 1. 0 d\nO21 O2- 4 c 0.63 0.7243 0.5581 1. 0 d\nO22 O2- 4 c 0.6199 0.7345 0.27 1. 0 d\nO23 O2- 4 c 0.6335 0.9 0.3902 1. 0 d\nO24 O2- 4 c 0.6293 0.595 0.4116 1. 0 d\nO25 O2- 4 c 0.8003(21) 0.1249(31) 0.2341(22) 1. 0 d\nO26 O2- 4 c 0.9400(21) 0.1249(33) 0.2400(22) 1. 0 d\nO27 O2- 4 c 0.7974(11) 0.8762(22) 0.2432(16) 1. 0 d\nO28 O2- 4 c 0.9500(29) 0.8766(33) 0.2490(33) 1. 0 d\nO29 O2- 4 c 0.2960(34) 0.8770(47) 0.2200(39) 1. 0 d\nO30 O2- 4 c 0.4564(27) 0.8726(35) 0.2203(34) 1. 0 d\nO31 O2- 4 c 0.2910(13) 0.1248(23) 0.2244(17) 1. 0 d\nO32 O2- 4 c 0.4533(15) 0.1248(24) 0.2300(19) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nRe7+ 7.000\nLa3+ 3.000\nO2- -2.000\n", "composition": {"La": 3.0, "O": 8.0, "Re": 1.0}, "description": "", "elements": ["La", "O", "Re"], "formula": "La3O8Re", "identifiers": {"cod_id": "1001841"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "16", "_cell_length_a": "17.53499(1100)", "_cell_length_b": "11.889(7)", "_cell_length_c": "12.816(8)", "_cell_volume": "2671.8", "_chemical_formula_structural": "La3 Re O8", "_chemical_formula_sum": "La3 O8 Re", "_chemical_name_systematic": "Trilanthanum rhenium(VII) oxide", "_cod_database_code": "1001841", "_cod_original_sg_symbol_H-M": "C 1 1 21", "_exptl_crystal_density_meas": "7.27", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "267", "_journal_page_last": "272", "_journal_paper_doi": "10.1016/0022-4596(79)90232-9", "_journal_volume": "29", "_journal_year": "1979", "_publ_section_title": "Structure cristalline de La3 Re O8", "_refine_ls_R_factor_all": "0.09", "_space_group_IT_number": "4", "_space_group_name_H-M_alt": "P 1 21 1 (c,2*a+c,b)", "_space_group_name_Hall": "P 2yb (-1/2*x+z,1/2*x,y)", "_symmetry_Int_Tables_number": "4", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21 1 (c,2*a+c,b)"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001841", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 17.53499, "alpha": 90.0, "b": 11.889, "beta": 90.0, "c": 12.816, "gamma": 90.0}, "space_group": "P 1 21 1 (c,2*a+c,b)"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001842.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001842\nloop_\n_publ_author_name\n'Gasperin, M'\n'le Bihan, M T'\n_publ_section_title\n;\nMecanisme d'hydratation des niobates alcalins lamellaires de formule A4\nNb4 O17 (A=K,Rb,Cs)\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              346\n_journal_page_last               353\n_journal_paper_doi               10.1016/0022-4596(82)90251-1\n_journal_volume                  43\n_journal_year                    1982\n_chemical_formula_structural     'K4 Nb6 O17'\n_chemical_formula_sum            'K4 Nb6 O17'\n_chemical_name_systematic        'Tetrapotassium hexaniobium oxide'\n_space_group_IT_number           33\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      33\n_symmetry_space_group_name_Hall  'P -2bc 2a'\n_symmetry_space_group_name_H-M   'P 21 n b'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   7.83\n_cell_length_b                   33.20999\n_cell_length_c                   6.46\n_cell_volume                     1679.8\n_refine_ls_R_factor_all          0.147\n_cod_database_code               1001842\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n1/2+x,-y,-z\n1/2+x,1/2-y,1/2+z\nx,1/2+y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNb1 Nb5+ 4 a 0. 0.1741(3) 0.2017(11) 1. 0 d\nNb2 Nb5+ 4 a 0.0078(7) 0.8259(2) 0.7941(9) 1. 0 d\nNb3 Nb5+ 4 a -0.0011(11) 0.1252(2) 0.7558(10) 1. 0 d\nNb4 Nb5+ 4 a 0.0147(10) 0.8728(2) 0.2325(11) 1. 0 d\nNb5 Nb5+ 4 a 0.2617(11) 0.0954(1) 0.1369(6) 1. 0 d\nNb6 Nb5+ 4 a 0.2614(11) 0.0499(1) 0.6802(6) 1. 0 d\nK1 K1+ 4 a 0.2484(18) 0.2209(2) 0.6511(13) 1. 0 d\nK2 K1+ 4 a 0.7509(28) 0.2177(3) 0.6453(16) 1. 0 d\nK3 K1+ 4 a 0.7499(26) 0.0819(3) 0.3339(16) 1. 0 d\nK4 K1+ 4 a 0.7542(34) 0.0214(3) 0.7948(17) 1. 0 d\nO1 O2- 4 a 0.0431(89) 0.2219(20) 0.2783(117) 1. 0 d\nO2 O2- 4 a 0.4862(73) 0.2279(15) 0.2786(88) 1. 0 d\nO3 O2- 4 a 0.0131(34) 0.1445(7) 0.4976(50) 1. 0 d\nO4 O2- 4 a 0.5189(40) 0.1536(9) 0.5162(59) 1. 0 d\nO5 O2- 4 a 0.0228(32) 0.0680(9) 0.6711(49) 1. 0 d\nO6 O2- 4 a 0.5142(73) 0.0683(17) 0.7100(89) 1. 0 d\nO7 O2- 4 a 0.0053(41) 0.1783(8) 0.9048(56) 1. 0 d\nO8 O2- 4 a 0.5091(82) 0.1902(15) 0.9157(105) 1. 0 d\nO9 O2- 4 a 0.0189(35) 0.1099(8) 0.0918(53) 1. 0 d\nO10 O2- 4 a 0.4885(73) 0.1026(15) 0.0729(87) 1. 0 d\nO11 O2- 4 a 0.2599(58) 0.1209(7) 0.8112(41) 1. 0 d\nO12 O2- 4 a 0.7567(75) 0.1169(10) 0.7814(63) 1. 0 d\nO13 O2- 4 a 0.2354(68) 0.0426(11) 0.9830(65) 1. 0 d\nO14 O2- 4 a 0.7500(103) 0.1676(9) 0.2327(56) 1. 0 d\nO15 O2- 4 a 0.239(6) 0.1561(8) 0.2230(46) 1. 0 d\nO16 O2- 4 a 0.2758(62) 0.996(1) 0.6252(64) 1. 0 d\nO17 O2- 4 a 0.278(3) 0.0737(7) 0.3874(40) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNb5+ 5.000\nK1+ 1.000\nO2- -2.000\n", "composition": {"K": 4.0, "Nb": 6.0, "O": 17.0}, "description": "", "elements": ["K", "Nb", "O"], "formula": "K4Nb6O17", "identifiers": {"cod_id": "1001842"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "7.83", "_cell_length_b": "33.20999", "_cell_length_c": "6.46", "_cell_volume": "1679.8", "_chemical_formula_structural": "K4 Nb6 O17", "_chemical_formula_sum": "K4 Nb6 O17", "_chemical_name_systematic": "Tetrapotassium hexaniobium oxide", "_cod_database_code": "1001842", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "346", "_journal_page_last": "353", "_journal_paper_doi": "10.1016/0022-4596(82)90251-1", "_journal_volume": "43", "_journal_year": "1982", "_publ_section_title": "Mecanisme d'hydratation des niobates alcalins lamellaires de formule A4\nNb4 O17 (A=K,Rb,Cs)", "_refine_ls_R_factor_all": "0.147", "_space_group_IT_number": "33", "_symmetry_Int_Tables_number": "33", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "P 21 n b", "_symmetry_space_group_name_Hall": "P -2bc 2a"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001842", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 7.83, "alpha": 90.0, "b": 33.20999, "beta": 90.0, "c": 6.46, "gamma": 90.0}, "space_group": "P 21 n b"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001843.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001843\nloop_\n_publ_author_name\n'Cousson, A'\n'Abazli, H'\n'Pages, M'\n'Gasperin, M'\n_publ_section_title\n;\nFluorure de neptunium et de sodium: Na Np3 F13\n;\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              318\n_journal_page_last               320\n_journal_volume                  39\n_journal_year                    1983\n_chemical_formula_structural     'Na Np3 F13'\n_chemical_formula_sum            'F13 Na Np3'\n_chemical_name_systematic        'Sodium trineptunium(IV) fluoride'\n_space_group_IT_number           194\n_symmetry_cell_setting           hexagonal\n_symmetry_Int_Tables_number      194\n_symmetry_space_group_name_Hall  '-P 6c 2c'\n_symmetry_space_group_name_H-M   'P 63/m m c'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            4\n_cell_length_a                   8.022(5)\n_cell_length_b                   8.022(5)\n_cell_length_c                   16.51299(900)\n_cell_volume                     920.3\n_exptl_crystal_density_meas      6.13\n_refine_ls_R_factor_all          0.066\n_cod_database_code               1001843\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-y,-x,z\ny-x,y,z\nx,x-y,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\ny,x,-z\nx-y,-y,-z\n-x,y-x,-z\n-x,-y,1/2+z\ny,y-x,1/2+z\nx-y,x,1/2+z\ny,x,1/2+z\nx-y,-y,1/2+z\n-x,y-x,1/2+z\nx,y,1/2-z\n-y,x-y,1/2-z\ny-x,-x,1/2-z\n-y,-x,1/2-z\ny-x,y,1/2-z\nx,x-y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNp1 Np4+ 12 k 0.1619(1) -0.1619(1) 0.1129(1) 1. 0 d\nNa1 Na1+ 4 f 0.3333 0.6667 0.9104(19) 1. 0 d\nF1 F1- 6 h 0.1350(27) -0.1350(27) 0.25 1. 0 d\nF2 F1- 12 k 0.5385(23) -0.5385(23) 0.8358(10) 1. 0 d\nF3 F1- 12 i 0.3305(22) 0. 0. 1. 0 d\nF4 F1- 4 f 0.3333 0.6667 0.0571(20) 1. 0 d\nF5 F1- 4 e 0. 0. 0.0862(24) 1. 0 d\nF6 F1- 12 k 0.1680(31) -0.1680(31) 0.8521(9) 1. 0 d\nF7 F1- 2 d 0.3333 0.6667 0.75 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNp4+ 4.000\nNa1+ 1.000\nF1- -1.000\n", "composition": {"F": 13.0, "Na": 1.0, "Np": 3.0}, "description": "", "elements": ["F", "Na", "Np"], "formula": "F13NaNp3", "identifiers": {"cod_id": "1001843"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "4", "_cell_length_a": "8.022(5)", "_cell_length_b": "8.022(5)", "_cell_length_c": "16.51299(900)", "_cell_volume": "920.3", "_chemical_formula_structural": "Na Np3 F13", "_chemical_formula_sum": "F13 Na Np3", "_chemical_name_systematic": "Sodium trineptunium(IV) fluoride", "_cod_database_code": "1001843", "_exptl_crystal_density_meas": "6.13", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "318", "_journal_page_last": "320", "_journal_volume": "39", "_journal_year": "1983", "_publ_section_title": "Fluorure de neptunium et de sodium: Na Np3 F13", "_refine_ls_R_factor_all": "0.066", "_space_group_IT_number": "194", "_symmetry_Int_Tables_number": "194", "_symmetry_cell_setting": "hexagonal", "_symmetry_space_group_name_H-M": "P 63/m m c", "_symmetry_space_group_name_Hall": "-P 6c 2c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001843", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "hexagonal", "lattice": {"a": 8.022, "alpha": 90.0, "b": 8.022, "beta": 90.0, "c": 16.51299, "gamma": 120.0}, "space_group": "P 63/m m c"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001844.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001844\nloop_\n_publ_author_name\n'Cousson, A'\n'Abazli, H'\n'Pages, M'\n'Gasperin, M'\n_publ_section_title\n;\nTetrafluorure de Neptunium Hydrate, Np3 F12 1. 1H H2 O\n;\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              425\n_journal_page_last               427\n_journal_volume                  39\n_journal_year                    1983\n_chemical_formula_structural     'Np3 F12 (H2 O)'\n_chemical_formula_sum            'F12 H2 Np3 O'\n_chemical_name_systematic        'Trineptunium(IV) fluoride hydrate'\n_space_group_IT_number           1\n_symmetry_cell_setting           triclinic\n_symmetry_equiv_pos_as_xyz       x,y,z\n_symmetry_Int_Tables_number      1\n_symmetry_space_group_name_Hall  'P 1'\n_symmetry_space_group_name_H-M   'P 1'\n_cell_angle_alpha                113.83\n_cell_angle_beta                 116.64\n_cell_angle_gamma                58.03\n_cell_formula_units_Z            2\n_cell_length_a                   8.455(8)\n_cell_length_b                   8.858(9)\n_cell_length_c                   8.396(10)\n_cell_volume                     465.2\n_refine_ls_R_factor_all          0.079\n_cod_original_formula_sum        'H2 F12 Np3 O'\n_cod_database_code               1001844\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNp1 Np4+ 1 a 0.15 0.185 0.685 1. 0 d\nNp2 Np4+ 1 a 0.9440(4) 0.2298(4) 0.1070(4) 1. 0 d\nNp3 Np4+ 1 a 0.4016(4) 0.3803(4) 0.2242(4) 1. 0 d\nNp4 Np4+ 1 a 0.8475(4) 0.8135(4) 0.3134(4) 1. 0 d\nNp5 Np4+ 1 a 0.0574(4) 0.7243(4) 0.8802(4) 1. 0 d\nNp6 Np4+ 1 a 0.5670(4) 0.6070(4) 0.7299(4) 1. 0 d\nF1 F1- 1 a 0.178(6) 0.932(5) 0.086(6) 1. 0 d\nF2 F1- 1 a 0.936(5) 0.852(5) 0.129(5) 1. 0 d\nF3 F1- 1 a 0.166(5) 0.627(5) 0.354(5) 1. 0 d\nF4 F1- 1 a 0.065(7) 0.183(7) 0.395(7) 1. 0 d\nF5 F1- 1 a 0.538(6) 0.579(6) 0.443(6) 1. 0 d\nF6 F1- 1 a 0.985(7) 0.004(6) 0.508(6) 1. 0 d\nF7 F1- 1 a 0.696(7) 0.294(6) 0.191(6) 1. 0 d\nF8 F1- 1 a 0.232(7) 0.251(6) 0.224(7) 1. 0 d\nF9 F1- 1 a 0.830(6) 0.037(6) 0.889(6) 1. 0 d\nF10 F1- 1 a 0.060(8) 0.159(7) 0.884(7) 1. 0 d\nF11 F1- 1 a 0.836(6) 0.383(5) 0.651(6) 1. 0 d\nF12 F1- 1 a 0.911(7) 0.794(7) 0.597(7) 1. 0 d\nF13 F1- 1 a 0.481(6) 0.381(6) 0.538(6) 1. 0 d\nF14 F1- 1 a 0.297(7) 0.690(6) 0.797(6) 1. 0 d\nF15 F1- 1 a 0.777(6) 0.706(5) 0.760(6) 1. 0 d\nF16 F1- 1 a 0.342(5) 0.573(5) 0.074(5) 1. 0 d\nF17 F1- 1 a 0.703(6) 0.401(5) 0.903(5) 1. 0 d\nF18 F1- 1 a 0.609(7) 0.103(7) 0.292(7) 1. 0 d\nF19 F1- 1 a 0.357(7) 0.890(6) 0.679(6) 1. 0 d\nF20 F1- 1 a 0.657(6) 0.751(6) 0.023(6) 1. 0 d\nF21 F1- 1 a 0.379(5) 0.200(5) 0.954(5) 1. 0 d\nF22 F1- 1 a 0.890(7) 0.523(6) 0.250(6) 1. 0 d\nF23 F1- 1 a 0.127(5) 0.450(5) 0.703(5) 1. 0 d\nF24 F1- 1 a 0.073(8) 0.479(7) 0.979(8) 1. 0 d\nO1 O2- 1 a 0.563(11) 0.827(11) 0.341(12) 1. 2 d\nO2 O2- 1 a 0.452(13) 0.125(12) 0.634(13) 1. 2 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNp4+ 4.000\nF1- -1.000\nO2- -2.000\nH1+ 1.000\n", "composition": {"F": 12.0, "H": 2.0, "Np": 3.0, "O": 1.0}, "description": "", "elements": ["F", "H", "Np", "O"], "formula": "F12H2Np3O", "identifiers": {"cod_id": "1001844"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "113.83", "_cell_angle_beta": "116.64", "_cell_angle_gamma": "58.03", "_cell_formula_units_Z": "2", "_cell_length_a": "8.455(8)", "_cell_length_b": "8.858(9)", "_cell_length_c": "8.396(10)", "_cell_volume": "465.2", "_chemical_formula_structural": "Np3 F12 (H2 O)", "_chemical_formula_sum": "F12 H2 Np3 O", "_chemical_name_systematic": "Trineptunium(IV) fluoride hydrate", "_cod_database_code": "1001844", "_cod_original_formula_sum": "H2 F12 Np3 O", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "425", "_journal_page_last": "427", "_journal_volume": "39", "_journal_year": "1983", "_publ_section_title": "Tetrafluorure de Neptunium Hydrate, Np3 F12 1. 1H H2 O", "_refine_ls_R_factor_all": "0.079", "_space_group_IT_number": "1", "_symmetry_Int_Tables_number": "1", "_symmetry_cell_setting": "triclinic", "_symmetry_equiv_pos_as_xyz": "x,y,z", "_symmetry_space_group_name_H-M": "P 1", "_symmetry_space_group_name_Hall": "P 1"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001844", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "triclinic", "lattice": {"a": 8.455, "alpha": 113.83, "b": 8.858, "beta": 116.64, "c": 8.396, "gamma": 58.03}, "space_group": "P 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001845.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001845\nloop_\n_publ_author_name\n'Labbe, P'\n'Ouachee, D'\n'Goreaud, M'\n'Raveau, B'\n_publ_section_title\n;\nBronzes with a Tunnel Structure Kx P4 O8 (W O3)2m: The Tenth Member of\nthe Series - K P8 W40 O136\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              163\n_journal_page_last               172\n_journal_paper_doi               10.1016/0022-4596(83)90184-6\n_journal_volume                  50\n_journal_year                    1983\n_chemical_formula_structural     'K P4 W20 O67'\n_chemical_formula_sum            'K O67 P4 W20'\n_chemical_name_systematic\n;\nPotassium phosphorus tungsten oxide (1/4/20/67)\n;\n_space_group_IT_number           13\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      13\n_symmetry_space_group_name_Hall  '-P 2yc'\n_symmetry_space_group_name_H-M   'P 1 2/c 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 91.864(14)\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   19.58899(300)\n_cell_length_b                   3.7681(2)\n_cell_length_c                   16.96999(300)\n_cell_volume                     1251.9\n_refine_ls_R_factor_all          0.04\n_cod_database_code               1001845\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,y,1/2-z\n-x,-y,-z\nx,-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nW1 W6+ 4 g 0.19986(3) 0.4614(3) 0.29495(4) 1. 0 d\nW2 W6+ 4 g 0.45919(5) 0.4866(2) 0.39891(5) 1. 0 d\nW3 W6+ 4 g 0.28959(4) 0.5366(3) 0.49615(4) 1. 0 d\nW4 W6+ 4 g 0.37252(4) 0.5188(3) 0.19903(4) 1. 0 d\nW5 W6+ 4 g 0.11661(3) 0.5449(3) 0.09010(4) 1. 0 d\nK1 K1+ 2 e 0. 0.0070(6) 0.25 0.25 0 d\nP1 P5+ 4 g 0.0554(5) 0.396(3) 0.3980(6) 0.5 0 d\nP2 P5+ 4 g 0.0542(5) 0.600(3) 0.3979(6) 0.5 0 d\nO1 O2- 4 g 0.147(1) 0.460(11) 0.190(2) 0.5 0 d\nO2 O2- 4 g 0.139(2) 0.582(13) 0.192(2) 0.5 0 d\nO3 O2- 4 g 0.2779(9) 0.472(6) 0.2444(9) 1. 0 d\nO4 O2- 4 g 0.231(2) 0.435(11) 0.393(2) 0.5 0 d\nO5 O2- 4 g 0.237(2) 0.581(12) 0.393(2) 0.5 0 d\nO6 O2- 4 g 0.102(1) 0.425(7) 0.338(1) 0.5 0 d\nO7 O2- 4 g 0.105(2) 0.585(12) 0.340(2) 0.5 0 d\nO8 O2- 4 g 0.3691(9) 0.501(5) 0.446(1) 1. 0 d\nO9 O2- 4 g 0.325(1) 0.444(8) 0.095(1) 0.5 0 d\nO10 O2- 4 g 0.328(3) 0.589(14) 0.093(3) 0.5 0 d\nO11 O2- 4 g 0.1968(9) 0.490(6) 0.045(1) 1. 0 d\nO12 O2- 4 g 0.4553(8) 0.474(5) 0.1505(9) 1. 0 d\nO13 O2- 4 g 0.411(1) 0.444(8) 0.298(1) 0.5 0 d\nO14 O2- 4 g 0.411(2) 0.596(15) 0.298(3) 0.5 0 d\nO15 O2- 4 g 0.0177(8) 0.480(5) 0.1263(9) 1. 0 d\nO16 O2- 4 g 0.075(2) 0.40(1) 0.478(2) 0.5 0 d\nO17 O2- 4 g 0.070(2) 0.580(9) 0.481(2) 0.5 0 d\nO18 O2- 2 b 0.5 0.5 0. 0.5 0 d\nO19 O2- 4 g 0.196(2) -0.005(14) 0.303(3) 0.5 0 d\nO20 O2- 4 g 0.180(2) -0.003(11) 0.278(2) 0.5 0 d\nO21 O2- 4 g 0.463(1) -0.001(8) 0.406(2) 0.5 0 d\nO22 O2- 4 g 0.449(2) -0.010(15) 0.388(3) 0.5 0 d\nO23 O2- 4 g 0.283(2) 0.007(10) 0.505(2) 0.5 0 d\nO24 O2- 4 g 0.278(2) 0.003(9) 0.477(2) 0.5 0 d\nO25 O2- 4 g 0.366(2) 0.002(13) 0.182(2) 0.5 0 d\nO26 O2- 4 g 0.367(2) 0.005(13) 0.210(3) 0.5 0 d\nO27 O2- 4 g 0.120(2) 0.009(10) 0.098(2) 0.5 0 d\nO28 O2- 4 g 0.096(2) 0.017(11) 0.078(2) 0.5 0 d\nO29 O2- 4 g 0.070(5) -0.010(32) 0.413(6) 0.25 0 d\nO30 O2- 4 g 0.050(3) -0.017(17) 0.366(3) 0.25 0 d\nK2 K1+ 2 ? -1. -1. -1. 0.25 0 dum\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nW6+ 5.650\nK1+ 1.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"K": 1.0, "O": 67.0, "P": 4.0, "W": 20.0}, "description": "", "elements": ["K", "O", "P", "W"], "formula": "KO67P4W20", "identifiers": {"cod_id": "1001845"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "91.864(14)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "19.58899(300)", "_cell_length_b": "3.7681(2)", "_cell_length_c": "16.96999(300)", "_cell_volume": "1251.9", "_chemical_formula_structural": "K P4 W20 O67", "_chemical_formula_sum": "K O67 P4 W20", "_chemical_name_systematic": "Potassium phosphorus tungsten oxide (1/4/20/67)", "_cod_database_code": "1001845", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "163", "_journal_page_last": "172", "_journal_paper_doi": "10.1016/0022-4596(83)90184-6", "_journal_volume": "50", "_journal_year": "1983", "_publ_section_title": "Bronzes with a Tunnel Structure Kx P4 O8 (W O3)2m: The Tenth Member of\nthe Series - K P8 W40 O136", "_refine_ls_R_factor_all": "0.04", "_space_group_IT_number": "13", "_symmetry_Int_Tables_number": "13", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 2/c 1", "_symmetry_space_group_name_Hall": "-P 2yc"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001845", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 19.58899, "alpha": 90.0, "b": 3.7681, "beta": 91.864, "c": 16.96999, "gamma": 90.0}, "space_group": "P 1 2/c 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001846.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001846\nloop_\n_publ_author_name\n'Gabelica-Robert, M'\n'Goreaud, M'\n'Labbe, P'\n'Raveau, B'\n_publ_section_title\n;\nThe pyrophosphate Na Fe P2 O7: A cage structure\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              389\n_journal_page_last               395\n_journal_paper_doi               10.1016/0022-4596(82)90184-0\n_journal_volume                  45\n_journal_year                    1982\n_chemical_formula_structural     'Na Fe (P2 O7)'\n_chemical_formula_sum            'Fe Na O7 P2'\n_chemical_name_systematic\n;\nIron(III) sodium diphosphate(V) - HT-form II\n;\n_space_group_IT_number           14\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      14\n_symmetry_space_group_name_Hall  '-P 2ybc'\n_symmetry_space_group_name_H-M   'P 1 21/c 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 111.858(13)\n_cell_angle_gamma                90\n_cell_formula_units_Z            4\n_cell_length_a                   7.3244(13)\n_cell_length_b                   7.9045(7)\n_cell_length_c                   9.5745(15)\n_cell_volume                     514.5\n_refine_ls_R_factor_all          0.04\n_cod_database_code               1001846\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,1/2+y,1/2-z\n-x,-y,-z\nx,1/2-y,1/2+z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_22\n_atom_site_aniso_U_23\n_atom_site_aniso_U_33\nNa1 0.01897(47) 0.00226(38) 0.01272(43) 0.02535(51) 0.01093(42) 0.02517(56)\nFe1 0.00454(8) -0.00020(6) 0.00185(7) 0.00411(6) -0.00031(12) 0.00334(5)\nP1 0.00389(14) 0.00032(12) 0.00163(11) 0.00399(13) -0.00031(12) 0.00288(14)\nP2 0.00405(14) -0.00041(9) 0.00146(11) 0.00437(13) 0.00061(11) 0.00320(14)\nO1 0.00446(41) -0.00020(31) 0.00419(39) 0.00620(38) 0.00100(35) 0.01221(51)\nO2 0.01294(52) 0.00023(34) 0.00028(38) 0.00643(38) -0.00188(35) 0.00413(42)\nO3 0.00606(41) 0.00108(32) 0.00178(36) 0.00608(38) 0.00322(35) 0.00752(47)\nO4 0.01294(52) 0.00375(38) 0.00806(43) 0.00953(44) -0.00119(38) 0.00896(47)\nO5 0.00530(41) -0.00326(35) 0.00153(36) 0.00918(41) -0.00330(38) 0.00864(47)\nO6 0.01291(47) 0.00064(35) 0.00398(39) 0.00665(38) 0.00153(31) 0.00390(42)\nO7 0.00932(47) 0.00185(32) 0.00554(39) 0.00541(38) 0.00337(34) 0.00864(47)\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNa1 Na1+ 4 e 0.28768(18) 0.47768(18) 0.29340(15) 1. 0 d\nFe1 Fe3+ 4 e 0.25959(3) 0.00883(3) 0.24937(3) 1. 0 d\nP1 P5+ 4 e 0.07355(6) 0.25412(5) 0.45559(4) 1. 0 d\nP2 P5+ 4 e 0.67295(6) 0.21144(5) 0.45472(5) 1. 0 d\nO1 O2- 4 e 0.87705(18) 0.15348(17) 0.44124(16) 1. 0 d\nO2 O2- 4 e 0.18939(21) 0.28450(17) 0.62093(14) 1. 0 d\nO3 O2- 4 e 0.01146(18) 0.41546(16) 0.36353(15) 1. 0 d\nO4 O2- 4 e 0.18136(22) 0.13467(19) 0.39169(16) 1. 0 d\nO5 O2- 4 e 0.53313(19) 0.08587(18) 0.35008(15) 1. 0 d\nO6 O2- 4 e 0.69212(21) 0.20154(17) 0.61750(14) 1. 0 d\nO7 O2- 4 e 0.63560(19) 0.39363(16) 0.39793(15) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNa1+ 1.000\nFe3+ 3.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"Fe": 1.0, "Na": 1.0, "O": 7.0, "P": 2.0}, "description": "", "elements": ["Fe", "Na", "O", "P"], "formula": "FeNaO7P2", "identifiers": {"cod_id": "1001846"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "111.858(13)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "4", "_cell_length_a": "7.3244(13)", "_cell_length_b": "7.9045(7)", "_cell_length_c": "9.5745(15)", "_cell_volume": "514.5", "_chemical_formula_structural": "Na Fe (P2 O7)", "_chemical_formula_sum": "Fe Na O7 P2", "_chemical_name_systematic": "Iron(III) sodium diphosphate(V) - HT-form II", "_cod_database_code": "1001846", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "389", "_journal_page_last": "395", "_journal_paper_doi": "10.1016/0022-4596(82)90184-0", "_journal_volume": "45", "_journal_year": "1982", "_publ_section_title": "The pyrophosphate Na Fe P2 O7: A cage structure", "_refine_ls_R_factor_all": "0.04", "_space_group_IT_number": "14", "_symmetry_Int_Tables_number": "14", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 21/c 1", "_symmetry_space_group_name_Hall": "-P 2ybc"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001846", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 7.3244, "alpha": 90.0, "b": 7.9045, "beta": 111.858, "c": 9.5745, "gamma": 90.0}, "space_group": "P 1 21/c 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001847.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001847\nloop_\n_publ_author_name\n'Desgardin, G'\n'Robert, C'\n'Raveau, B'\n_publ_section_title\n;\nEtude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18\n;\n_journal_coden_ASTM              MRBUAC\n_journal_name_full               'Materials Research Bulletin'\n_journal_page_first              621\n_journal_page_last               626\n_journal_paper_doi               10.1016/0025-5408(78)90187-3\n_journal_volume                  13\n_journal_year                    1978\n_chemical_formula_structural     'TL2 TA6 TI O18'\n_chemical_formula_sum            'O18 Ta6 Ti Tl2'\n_chemical_name_systematic        'Titanium hexatantalum dithallium oxide'\n_space_group_IT_number           164\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      164\n_symmetry_space_group_name_Hall  '-P 3 2\"'\n_symmetry_space_group_name_H-M   'P -3 m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            1\n_cell_length_a                   7.524(4)\n_cell_length_b                   7.524(4)\n_cell_length_c                   8.259(8)\n_cell_volume                     404.9\n_exptl_crystal_density_meas      7.6(5)\n_refine_ls_R_factor_all          0.05\n_cod_database_code               1001847\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-y,-x,z\nx,x-y,z\ny-x,y,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\ny,x,-z\n-x,y-x,-z\nx-y,-y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTl1 Tl1+ 6 i 0.3 -0.3 0.697 0.3333 0 d\nTa1 Ta5+ 6 i 0.168 -0.168 0.1414 1. 0 d\nTi1 Ti4+ 1 b 0. 0. 0.5 1. 0 d\nO1 O2- 6 i 0.449 -0.449 0.163 1. 0 d\nO2 O2- 6 i 0.854 -0.854 0.125 1. 0 d\nO3 O2- 6 i 0.121 -0.121 0.349 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTl1+ 1.000\nTa5+ 5.000\nTi4+ 4.000\nO2- -2.000\n", "composition": {"O": 18.0, "Ta": 6.0, "Ti": 1.0, "Tl": 2.0}, "description": "", "elements": ["O", "Ta", "Ti", "Tl"], "formula": "O18Ta6TiTl2", "identifiers": {"cod_id": "1001847"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "1", "_cell_length_a": "7.524(4)", "_cell_length_b": "7.524(4)", "_cell_length_c": "8.259(8)", "_cell_volume": "404.9", "_chemical_formula_structural": "TL2 TA6 TI O18", "_chemical_formula_sum": "O18 Ta6 Ti Tl2", "_chemical_name_systematic": "Titanium hexatantalum dithallium oxide", "_cod_database_code": "1001847", "_exptl_crystal_density_meas": "7.6(5)", "_journal_coden_ASTM": "MRBUAC", "_journal_name_full": "Materials Research Bulletin", "_journal_page_first": "621", "_journal_page_last": "626", "_journal_paper_doi": "10.1016/0025-5408(78)90187-3", "_journal_volume": "13", "_journal_year": "1978", "_publ_section_title": "Etude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18", "_refine_ls_R_factor_all": "0.05", "_space_group_IT_number": "164", "_symmetry_Int_Tables_number": "164", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 m 1", "_symmetry_space_group_name_Hall": "-P 3 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001847", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 7.524, "alpha": 90.0, "b": 7.524, "beta": 90.0, "c": 8.259, "gamma": 120.0}, "space_group": "P -3 m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001848.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001848\nloop_\n_publ_author_name\n'Desgardin, G'\n'Robert, C'\n'Raveau, B'\n_publ_section_title\n;\nEtude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18\n;\n_journal_coden_ASTM              MRBUAC\n_journal_name_full               'Materials Research Bulletin'\n_journal_page_first              621\n_journal_page_last               626\n_journal_paper_doi               10.1016/0025-5408(78)90187-3\n_journal_volume                  13\n_journal_year                    1978\n_chemical_formula_structural     'TL2 TA6 TI O18'\n_chemical_formula_sum            'O18 Ta6 Ti Tl2'\n_chemical_name_systematic        'Dithallium hexatantalum titanium oxide'\n_space_group_IT_number           164\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      164\n_symmetry_space_group_name_Hall  '-P 3 2\"'\n_symmetry_space_group_name_H-M   'P -3 m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            1\n_cell_length_a                   7.524(4)\n_cell_length_b                   7.524(4)\n_cell_length_c                   8.259(8)\n_cell_volume                     404.9\n_exptl_crystal_density_meas      7.6(5)\n_refine_ls_R_factor_all          0.06\n_cod_database_code               1001848\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-y,-x,z\nx,x-y,z\ny-x,y,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\ny,x,-z\n-x,y-x,-z\nx-y,-y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTl1 Tl1+ 6 i 0.366 -0.366 0.697 0.3333 0 d\nTa1 Ta5+ 6 i 0.1686 -0.1686 0.141 1. 0 d\nTi1 Ti4+ 1 b 0. 0. 0.5 1. 0 d\nO1 O2- 6 i 0.445 -0.445 0.157 1. 0 d\nO2 O2- 6 i 0.851 -0.851 0.131 1. 0 d\nO3 O2- 6 i 0.12 -0.12 0.348 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTl1+ 1.000\nTa5+ 5.000\nTi4+ 4.000\nO2- -2.000\n", "composition": {"O": 18.0, "Ta": 6.0, "Ti": 1.0, "Tl": 2.0}, "description": "", "elements": ["O", "Ta", "Ti", "Tl"], "formula": "O18Ta6TiTl2", "identifiers": {"cod_id": "1001848"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "1", "_cell_length_a": "7.524(4)", "_cell_length_b": "7.524(4)", "_cell_length_c": "8.259(8)", "_cell_volume": "404.9", "_chemical_formula_structural": "TL2 TA6 TI O18", "_chemical_formula_sum": "O18 Ta6 Ti Tl2", "_chemical_name_systematic": "Dithallium hexatantalum titanium oxide", "_cod_database_code": "1001848", "_exptl_crystal_density_meas": "7.6(5)", "_journal_coden_ASTM": "MRBUAC", "_journal_name_full": "Materials Research Bulletin", "_journal_page_first": "621", "_journal_page_last": "626", "_journal_paper_doi": "10.1016/0025-5408(78)90187-3", "_journal_volume": "13", "_journal_year": "1978", "_publ_section_title": "Etude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18", "_refine_ls_R_factor_all": "0.06", "_space_group_IT_number": "164", "_symmetry_Int_Tables_number": "164", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 m 1", "_symmetry_space_group_name_Hall": "-P 3 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001848", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 7.524, "alpha": 90.0, "b": 7.524, "beta": 90.0, "c": 8.259, "gamma": 120.0}, "space_group": "P -3 m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001849.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001849\nloop_\n_publ_author_name\n'Desgardin, G'\n'Robert, C'\n'Raveau, B'\n_publ_section_title\n;\nEtude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18\n;\n_journal_coden_ASTM              MRBUAC\n_journal_name_full               'Materials Research Bulletin'\n_journal_page_first              621\n_journal_page_last               626\n_journal_paper_doi               10.1016/0025-5408(78)90187-3\n_journal_volume                  13\n_journal_year                    1978\n_chemical_formula_structural     'TL2 NB6 TI O18'\n_chemical_formula_sum            'Nb6 O18 Ti Tl2'\n_chemical_name_systematic        'Titanium hexaniobium dithallium oxide'\n_space_group_IT_number           164\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      164\n_symmetry_space_group_name_Hall  '-P 3 2\"'\n_symmetry_space_group_name_H-M   'P -3 m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            1\n_cell_length_a                   7.537(4)\n_cell_length_b                   7.537(4)\n_cell_length_c                   8.224(8)\n_cell_volume                     404.6\n_exptl_crystal_density_meas      5.42(5)\n_refine_ls_R_factor_all          0.08\n_cod_database_code               1001849\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-y,-x,z\nx,x-y,z\ny-x,y,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\ny,x,-z\n-x,y-x,-z\nx-y,-y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTl1 Tl1+ 6 i 0.308 -0.308 0.705 0.3333 0 d\nNb1 Nb5+ 6 i 0.1665 -0.1665 0.1491 1. 0 d\nTi1 Ti4+ 1 b 0. 0. 0.5 1. 0 d\nO1 O2- 6 i 0.454 -0.454 0.169 1. 0 d\nO2 O2- 6 i 0.86 -0.86 0.1 1. 0 d\nO3 O2- 6 i 0.14 -0.14 0.36 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTl1+ 1.000\nNb5+ 5.000\nTi4+ 4.000\nO2- -2.000\n", "composition": {"Nb": 6.0, "O": 18.0, "Ti": 1.0, "Tl": 2.0}, "description": "", "elements": ["Nb", "O", "Ti", "Tl"], "formula": "Nb6O18TiTl2", "identifiers": {"cod_id": "1001849"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "1", "_cell_length_a": "7.537(4)", "_cell_length_b": "7.537(4)", "_cell_length_c": "8.224(8)", "_cell_volume": "404.6", "_chemical_formula_structural": "TL2 NB6 TI O18", "_chemical_formula_sum": "Nb6 O18 Ti Tl2", "_chemical_name_systematic": "Titanium hexaniobium dithallium oxide", "_cod_database_code": "1001849", "_exptl_crystal_density_meas": "5.42(5)", "_journal_coden_ASTM": "MRBUAC", "_journal_name_full": "Materials Research Bulletin", "_journal_page_first": "621", "_journal_page_last": "626", "_journal_paper_doi": "10.1016/0025-5408(78)90187-3", "_journal_volume": "13", "_journal_year": "1978", "_publ_section_title": "Etude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18", "_refine_ls_R_factor_all": "0.08", "_space_group_IT_number": "164", "_symmetry_Int_Tables_number": "164", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 m 1", "_symmetry_space_group_name_Hall": "-P 3 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001849", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 7.537, "alpha": 90.0, "b": 7.537, "beta": 90.0, "c": 8.224, "gamma": 120.0}, "space_group": "P -3 m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001850.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001850\nloop_\n_publ_author_name\n'Desgardin, G'\n'Robert, C'\n'Raveau, B'\n_publ_section_title\n;\nEtude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18\n;\n_journal_coden_ASTM              MRBUAC\n_journal_name_full               'Materials Research Bulletin'\n_journal_page_first              621\n_journal_page_last               626\n_journal_paper_doi               10.1016/0025-5408(78)90187-3\n_journal_volume                  13\n_journal_year                    1978\n_chemical_formula_structural     'TL2 NB6 TI O18'\n_chemical_formula_sum            'Nb6 O18 Ti Tl2'\n_chemical_name_systematic        'Titanium hexaniobium dithallium oxide'\n_space_group_IT_number           164\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      164\n_symmetry_space_group_name_Hall  '-P 3 2\"'\n_symmetry_space_group_name_H-M   'P -3 m 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            1\n_cell_length_a                   7.537(4)\n_cell_length_b                   7.537(4)\n_cell_length_c                   8.224(8)\n_cell_volume                     404.6\n_exptl_crystal_density_meas      5.42(5)\n_refine_ls_R_factor_all          0.08\n_cod_database_code               1001850\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-y,-x,z\nx,x-y,z\ny-x,y,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\ny,x,-z\n-x,y-x,-z\nx-y,-y,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nTl1 Tl1+ 6 i 0.358 -0.358 0.705 0.3333 0 d\nNb1 Nb5+ 6 i 0.167 -0.167 0.1504 1. 0 d\nTi1 Ti4+ 1 b 0. 0. 0.5 1. 0 d\nO1 O2- 6 i 0.455 -0.455 0.169 1. 0 d\nO2 O2- 6 i 0.854 -0.854 0.1 1. 0 d\nO3 O2- 6 i 0.141 -0.141 0.36 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nTl1+ 1.000\nNb5+ 5.000\nTi4+ 4.000\nO2- -2.000\n", "composition": {"Nb": 6.0, "O": 18.0, "Ti": 1.0, "Tl": 2.0}, "description": "", "elements": ["Nb", "O", "Ti", "Tl"], "formula": "Nb6O18TiTl2", "identifiers": {"cod_id": "1001850"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "1", "_cell_length_a": "7.537(4)", "_cell_length_b": "7.537(4)", "_cell_length_c": "8.224(8)", "_cell_volume": "404.6", "_chemical_formula_structural": "TL2 NB6 TI O18", "_chemical_formula_sum": "Nb6 O18 Ti Tl2", "_chemical_name_systematic": "Titanium hexaniobium dithallium oxide", "_cod_database_code": "1001850", "_exptl_crystal_density_meas": "5.42(5)", "_journal_coden_ASTM": "MRBUAC", "_journal_name_full": "Materials Research Bulletin", "_journal_page_first": "621", "_journal_page_last": "626", "_journal_paper_doi": "10.1016/0025-5408(78)90187-3", "_journal_volume": "13", "_journal_year": "1978", "_publ_section_title": "Etude de comportement du thallium dans de nouvelles structures a\ntunnels entrecroises: Tl2 Nb6 Ti O18 et Tl2 Ta6 Ti O18", "_refine_ls_R_factor_all": "0.08", "_space_group_IT_number": "164", "_symmetry_Int_Tables_number": "164", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 m 1", "_symmetry_space_group_name_Hall": "-P 3 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001850", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 7.537, "alpha": 90.0, "b": 7.537, "beta": 90.0, "c": 8.224, "gamma": 120.0}, "space_group": "P -3 m 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001851.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001851\nloop_\n_publ_author_name\n'Fernandez, H G'\n'Gasperin, M'\n'Freymann, R'\n_publ_section_title\n;\nCristallochimie - etude structurale, chimique et par spectrographie\ninfrarouge du complexe par transfert de charge (S8)3 (S4 (N H)4)\n;\n_journal_coden_ASTM              CHDCAQ\n_journal_name_full\n;\nComptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,\nSerie C, Sciences Chimiques (1966-)\n;\n_journal_page_first              1393\n_journal_page_last               1396\n_journal_volume                  292\n_journal_year                    1981\n_chemical_formula_structural     '(S8)3 (S4 (N H)4)'\n_chemical_formula_sum            'H4 N4 S28'\n_chemical_name_systematic\n;\nTris(octasulfur) tetraimidotetrasulfur - $-gamma\n;\n_space_group_IT_number           13\n_symmetry_cell_setting           monoclinic\n_symmetry_Int_Tables_number      13\n_symmetry_space_group_name_Hall  '-P 2yac'\n_symmetry_space_group_name_H-M   'P 1 2/n 1'\n_cell_angle_alpha                90\n_cell_angle_beta                 112.49(2)\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   8.440(3)\n_cell_length_b                   13.034(4)\n_cell_length_c                   8.203(3)\n_cell_volume                     833.8\n_exptl_crystal_density_meas      1.98\n_refine_ls_R_factor_all          0.039\n_cod_database_code               1001851\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,-z\n1/2-x,y,1/2-z\n1/2+x,-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nS1 S0 4 g 0.4577(1) 0.8935(1) 0.1504(1) 0.875 0 d\nN1 N0 4 g 0.4577(1) 0.8935(1) 0.1504(1) 0.125 1 d\nS2 S0 4 g 0.1193(1) 0.7976(1) 0.1992(1) 0.875 0 d\nN2 N0 4 g 0.1193(1) 0.7976(1) 0.1992(1) 0.125 1 d\nS3 S0 4 g -0.0224(1) 0.0308(1) 0.2203(2) 0.875 0 d\nN3 N0 4 g -0.0224(1) 0.0308(1) 0.2203(2) 0.125 1 d\nS4 S0 4 g 0.3193(2) 0.1271(1) 0.1702(2) 0.875 0 d\nN4 N0 4 g 0.3193(2) 0.1271(1) 0.1702(2) 0.125 1 d\nS5 S0 4 g 0.8401(1) 0.5793(1) 0.0292(1) 0.875 0 d\nN5 N0 4 g 0.8401(1) 0.5793(1) 0.0292(1) 0.125 1 d\nS6 S0 4 g 0.7130(1) 0.4430(1) -0.0322(1) 0.875 0 d\nN6 N0 4 g 0.7130(1) 0.4430(1) -0.0322(1) 0.125 1 d\nS7 S0 4 g 0.8239(1) 0.3458(1) 0.1757(1) 0.875 0 d\nN7 N0 4 g 0.8239(1) 0.3458(1) 0.1757(1) 0.125 1 d\nS8 S0 4 g 0.6996(1) 0.6769(1) 0.1156(1) 0.875 0 d\nN8 N0 4 g 0.6996(1) 0.6769(1) 0.1156(1) 0.125 1 d\nH1 H0 4 g -1. -1. -1. 1. 0 dum\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nS0 0.000\nN0 0.000\nH0 0.000\n", "composition": {"H": 4.0, "N": 4.0, "S": 28.0}, "description": "", "elements": ["H", "N", "S"], "formula": "H4N4S28", "identifiers": {"cod_id": "1001851"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "112.49(2)", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "8.440(3)", "_cell_length_b": "13.034(4)", "_cell_length_c": "8.203(3)", "_cell_volume": "833.8", "_chemical_formula_structural": "(S8)3 (S4 (N H)4)", "_chemical_formula_sum": "H4 N4 S28", "_chemical_name_systematic": "Tris(octasulfur) tetraimidotetrasulfur - $-gamma", "_cod_database_code": "1001851", "_exptl_crystal_density_meas": "1.98", "_journal_coden_ASTM": "CHDCAQ", "_journal_name_full": "Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,\nSerie C, Sciences Chimiques (1966-)", "_journal_page_first": "1393", "_journal_page_last": "1396", "_journal_volume": "292", "_journal_year": "1981", "_publ_section_title": "Cristallochimie - etude structurale, chimique et par spectrographie\ninfrarouge du complexe par transfert de charge (S8)3 (S4 (N H)4)", "_refine_ls_R_factor_all": "0.039", "_space_group_IT_number": "13", "_symmetry_Int_Tables_number": "13", "_symmetry_cell_setting": "monoclinic", "_symmetry_space_group_name_H-M": "P 1 2/n 1", "_symmetry_space_group_name_Hall": "-P 2yac"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001851", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "monoclinic", "lattice": {"a": 8.44, "alpha": 90.0, "b": 13.034, "beta": 112.49, "c": 8.203, "gamma": 90.0}, "space_group": "P 1 2/n 1"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001852.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001852\nloop_\n_publ_author_name\n'Leclaire, A'\n'Monier, J C'\n'Raveau, B'\n_publ_section_title\n;\nA molybdosilicophosphate with an intersecting - tunnel structure, which\nexhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)\n;\n_journal_coden_ASTM              ASBSDK\n_journal_name_full               'Acta Crystallographica B (39,1983-)'\n_journal_page_first              180\n_journal_page_last               185\n_journal_volume                  40\n_journal_year                    1984\n_chemical_formula_structural     'Rb (Mo3 P5.8 Si2 O25)'\n_chemical_formula_sum            'Mo3 O25 P5.8 Rb Si2'\n_chemical_name_systematic        'Rubidium molybdophosphatosilicate *'\n_space_group_IT_number           163\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      163\n_symmetry_space_group_name_Hall  '-P 3 2c'\n_symmetry_space_group_name_H-M   'P -3 1 c'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   8.2905(10)\n_cell_length_b                   8.2905(10)\n_cell_length_c                   17.4390(23)\n_cell_volume                     1038.0\n_refine_ls_R_factor_all          0.031\n_cod_database_code               1001852\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,1/2+z\n-x,y-x,1/2+z\nx-y,-y,1/2+z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,1/2-z\nx,x-y,1/2-z\ny-x,y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo4+ 4 f 0.3333 -0.3333 0.02239(3) 1. 0 d\nMo2 Mo4+ 2 d -0.3333 0.3333 0.25 1. 0 d\nRb1 Rb1+ 2 c 0.3333 -0.3333 0.25 1. 0 d\nP1 P5+ 12 i 0.37854(12) 0.32971(16) 0.11067(5) 0.97 0 d\nSi1 Si4+ 4 e 0. 0. 0.09078(10) 1. 0 d\nO1 O2- 12 i 0.11371(44) -0.40782(46) 0.09504(20) 1. 0 d\nO2 O2- 12 i -0.18867(47) 0.24728(46) 0.45370(18) 1. 0 d\nO3 O2- 12 i 0.46868(146) 0.33401(203) 0.18721(37) 1. 0 d\nO4 O2- 2 b 0. 0. 0. 1. 0 d\nO5 O2- 12 i 0.03300(41) -0.16308(39) 0.12389(20) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo4+ 4.000\nRb1+ 1.000\nP5+ 5.000\nSi4+ 4.000\nO2- -2.000\n", "composition": {"Mo": 3.0, "O": 25.0, "P": 5.8, "Rb": 1.0, "Si": 2.0}, "description": "", "elements": ["Mo", "O", "P", "Rb", "Si"], "formula": "Mo3O25P5.8RbSi2", "identifiers": {"cod_id": "1001852"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "8.2905(10)", "_cell_length_b": "8.2905(10)", "_cell_length_c": "17.4390(23)", "_cell_volume": "1038.0", "_chemical_formula_structural": "Rb (Mo3 P5.8 Si2 O25)", "_chemical_formula_sum": "Mo3 O25 P5.8 Rb Si2", "_chemical_name_systematic": "Rubidium molybdophosphatosilicate *", "_cod_database_code": "1001852", "_journal_coden_ASTM": "ASBSDK", "_journal_name_full": "Acta Crystallographica B (39,1983-)", "_journal_page_first": "180", "_journal_page_last": "185", "_journal_volume": "40", "_journal_year": "1984", "_publ_section_title": "A molybdosilicophosphate with an intersecting - tunnel structure, which\nexhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)", "_refine_ls_R_factor_all": "0.031", "_space_group_IT_number": "163", "_symmetry_Int_Tables_number": "163", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 1 c", "_symmetry_space_group_name_Hall": "-P 3 2c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001852", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 8.2905, "alpha": 90.0, "b": 8.2905, "beta": 90.0, "c": 17.439, "gamma": 120.0}, "space_group": "P -3 1 c"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001853.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001853\nloop_\n_publ_author_name\n'Leclaire, A'\n'Monier, J R'\n'Raveau, B'\n_publ_section_title\n;\nA molybdosilicophosphate with an intersecting - tunnel structure, which\nexhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)\n;\n_journal_coden_ASTM              ASBSDK\n_journal_name_full               'Acta Crystallographica B (39,1983-)'\n_journal_page_first              180\n_journal_page_last               185\n_journal_volume                  40\n_journal_year                    1984\n_chemical_formula_structural     'Tl (Mo3 P5.8 Si2 O25)'\n_chemical_formula_sum            'Mo3 O25 P5.8 Si2 Tl'\n_chemical_name_systematic        'Thallium molybdosilicophosphate *'\n_space_group_IT_number           163\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      163\n_symmetry_space_group_name_Hall  '-P 3 2c'\n_symmetry_space_group_name_H-M   'P -3 1 c'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   8.2832(5)\n_cell_length_b                   8.2832(5)\n_cell_length_c                   17.4343(10)\n_cell_volume                     1035.9\n_refine_ls_R_factor_all          0.054\n_cod_database_code               1001853\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,1/2+z\n-x,y-x,1/2+z\nx-y,-y,1/2+z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,1/2-z\nx,x-y,1/2-z\ny-x,y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nMo1 Mo4+ 4 f 0.3333 -0.3333 0.02220(7) 1. 0 d\nMo2 Mo4+ 2 d -0.3333 0.3333 0.25 1. 0 d\nTl1 Tl1+ 2 c 0.3333 -0.3333 0.25 1. 0 d\nP1 P5+ 12 i 0.37818(34) 0.32978(46) 0.11045(10) 0.97 0 d\nSi1 Si4+ 4 e 0. 0. 0.09101(2) 1. 0 d\nO1 O2- 12 i 0.11354(119) -0.40731(124) 0.09473(48) 1. 0 d\nO2 O2- 12 i -0.19013(125) 0.24785(129) 0.45347(50) 1. 0 d\nO3 O2- 12 i 0.46868(146) 0.33401(203) 0.18721(37) 1. 0 d\nO4 O2- 2 b 0. 0. 0. 1. 0 d\nO5 O2- 12 i 0.03358(105) -0.16436(106) 0.12344(43) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nMo4+ 4.000\nTl1+ 1.000\nP5+ 5.000\nSi4+ 4.000\nO2- -2.000\n", "composition": {"Mo": 3.0, "O": 25.0, "P": 5.8, "Si": 2.0, "Tl": 1.0}, "description": "", "elements": ["Mo", "O", "P", "Si", "Tl"], "formula": "Mo3O25P5.8Si2Tl", "identifiers": {"cod_id": "1001853"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "8.2832(5)", "_cell_length_b": "8.2832(5)", "_cell_length_c": "17.4343(10)", "_cell_volume": "1035.9", "_chemical_formula_structural": "Tl (Mo3 P5.8 Si2 O25)", "_chemical_formula_sum": "Mo3 O25 P5.8 Si2 Tl", "_chemical_name_systematic": "Thallium molybdosilicophosphate *", "_cod_database_code": "1001853", "_journal_coden_ASTM": "ASBSDK", "_journal_name_full": "Acta Crystallographica B (39,1983-)", "_journal_page_first": "180", "_journal_page_last": "185", "_journal_volume": "40", "_journal_year": "1984", "_publ_section_title": "A molybdosilicophosphate with an intersecting - tunnel structure, which\nexhibits ion - exchange properties, a Mo3 P5.8 Si2 O25 (A = Rb, Tl)", "_refine_ls_R_factor_all": "0.054", "_space_group_IT_number": "163", "_symmetry_Int_Tables_number": "163", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 1 c", "_symmetry_space_group_name_Hall": "-P 3 2c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001853", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 8.2832, "alpha": 90.0, "b": 8.2832, "beta": 90.0, "c": 17.4343, "gamma": 120.0}, "space_group": "P -3 1 c"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001854.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001854\nloop_\n_publ_author_name\n'Michel, C'\n'Er-Rakho, L'\n'Raveau, B'\n_publ_section_title\n;\nThe oxygen defect perovskite Ba La4 Cu5 O13.4, a metallic conductor\n;\n_journal_coden_ASTM              MRBUAC\n_journal_name_full               'Materials Research Bulletin'\n_journal_page_first              667\n_journal_page_last               671\n_journal_paper_doi               10.1016/0025-5408(85)90144-8\n_journal_volume                  20\n_journal_year                    1985\n_chemical_formula_structural     'Ba La4 Cu5 O13.4'\n_chemical_formula_sum            'Ba Cu5 La4 O13.4'\n_chemical_name_systematic\n;\nBarium tetralanthanum pentacopper 13.4-oxide\n;\n_space_group_IT_number           83\n_symmetry_cell_setting           tetragonal\n_symmetry_Int_Tables_number      83\n_symmetry_space_group_name_Hall  '-P 4'\n_symmetry_space_group_name_H-M   'P 4/m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            1\n_cell_length_a                   8.644(4)\n_cell_length_b                   8.644(4)\n_cell_length_c                   3.867(3)\n_cell_volume                     288.9\n_exptl_crystal_density_meas      7.05\n_refine_ls_R_factor_all          0.083\n_cod_database_code               1001854\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n-y,x,z\ny,-x,z\n-x,-y,-z\nx,y,-z\ny,-x,-z\n-y,x,-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nBa1 Ba2+ 1 d 0.5 0.5 0.5 0.2 0 d\nLa1 La3+ 1 d 0.5 0.5 0.5 0.8 0 d\nBa2 Ba2+ 4 k 0.124(1) 0.277(1) 0.5 0.2 0 d\nLa2 La3+ 4 k 0.124(1) 0.277(1) 0.5 0.8 0 d\nCu1 Cu3+ 1 a 0. 0. 0. 1. 0 d\nCu2 Cu3+ 4 j 0.415(3) 0.168(2) 0. 1. 0 d\nO1 O2- 1 b 0. 0. 0.5 0.893 0 d\nO2 O2- 2 e 0. 0.5 0. 0.893 0 d\nO3 O2- 4 j 0.261(7) 0.384(8) 0. 0.893 0 d\nO4 O2- 4 j 0.229(8) 0.063(6) 0. 0.893 0 d\nO5 O2- 4 k 0.428(10) 0.155(6) 0.5 0.893 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nBa2+ 2.000\nLa3+ 3.000\nCu3+ 2.560\nO2- -2.000\n", "composition": {"Ba": 1.0, "Cu": 5.0, "La": 4.0, "O": 13.4}, "description": "", "elements": ["Ba", "Cu", "La", "O"], "formula": "BaCu5La4O13.4", "identifiers": {"cod_id": "1001854"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "1", "_cell_length_a": "8.644(4)", "_cell_length_b": "8.644(4)", "_cell_length_c": "3.867(3)", "_cell_volume": "288.9", "_chemical_formula_structural": "Ba La4 Cu5 O13.4", "_chemical_formula_sum": "Ba Cu5 La4 O13.4", "_chemical_name_systematic": "Barium tetralanthanum pentacopper 13.4-oxide", "_cod_database_code": "1001854", "_exptl_crystal_density_meas": "7.05", "_journal_coden_ASTM": "MRBUAC", "_journal_name_full": "Materials Research Bulletin", "_journal_page_first": "667", "_journal_page_last": "671", "_journal_paper_doi": "10.1016/0025-5408(85)90144-8", "_journal_volume": "20", "_journal_year": "1985", "_publ_section_title": "The oxygen defect perovskite Ba La4 Cu5 O13.4, a metallic conductor", "_refine_ls_R_factor_all": "0.083", "_space_group_IT_number": "83", "_symmetry_Int_Tables_number": "83", "_symmetry_cell_setting": "tetragonal", "_symmetry_space_group_name_H-M": "P 4/m", "_symmetry_space_group_name_Hall": "-P 4"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001854", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "tetragonal", "lattice": {"a": 8.644, "alpha": 90.0, "b": 8.644, "beta": 90.0, "c": 3.867, "gamma": 90.0}, "space_group": "P 4/m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $\n#$Revision: 176729 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001855.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001855\nloop_\n_publ_author_name\n'Leclaire, A'\n'Borel, M M'\n'Grandin, A'\n'Raveau, B'\n_publ_section_title\n;\nA mixed-valence niobium phosphate with an empty nasicon structure: Nb2\n(P O4)3\n;\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              699\n_journal_page_last               701\n_journal_volume                  45\n_journal_year                    1989\n_chemical_formula_structural     'Nb2 (P O4)3'\n_chemical_formula_sum            'Nb2 O12 P3'\n_chemical_name_systematic        'Niobium(IV) niobium(V) phosphate(V)'\n_space_group_IT_number           167\n_symmetry_cell_setting           trigonal\n_symmetry_space_group_name_Hall  '-R 3 2\"c'\n_symmetry_space_group_name_H-M   'R -3 c :H'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            6\n_cell_length_a                   8.6974(7)\n_cell_length_b                   8.6974(7)\n_cell_length_c                   22.12299(200)\n_cell_volume                     1449.3\n_refine_ls_R_factor_all          0.0347\n_cod_original_sg_symbol_H-M      'R -3 c H'\n_cod_database_code               1001855\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-y,-x,1/2+z\nx,x-y,1/2+z\ny-x,y,1/2+z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\ny,x,1/2-z\n-x,y-x,1/2-z\nx-y,-y,1/2-z\n1/3+x,2/3+y,2/3+z\n2/3+x,1/3+y,1/3+z\n1/3-y,2/3+x-y,2/3+z\n2/3-y,1/3+x-y,1/3+z\n1/3-x+y,2/3-x,2/3+z\n2/3-x+y,1/3-x,1/3+z\n1/3-y,2/3-x,1/6+z\n2/3-y,1/3-x,5/6+z\n1/3+x,2/3+x-y,1/6+z\n2/3+x,1/3+x-y,5/6+z\n1/3-x+y,2/3+y,1/6+z\n2/3-x+y,1/3+y,5/6+z\n1/3-x,2/3-y,2/3-z\n2/3-x,1/3-y,1/3-z\n1/3+y,2/3-x+y,2/3-z\n2/3+y,1/3-x+y,1/3-z\n1/3+x-y,2/3+x,2/3-z\n2/3+x-y,1/3+x,1/3-z\n1/3+y,2/3+x,1/6-z\n2/3+y,1/3+x,5/6-z\n1/3-x,2/3-x+y,1/6-z\n2/3-x,1/3-x+y,5/6-z\n1/3+x-y,2/3-y,1/6-z\n2/3+x-y,1/3-y,5/6-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNb1 Nb4+ 12 c 0. 0. 0.14131(3) 1. 0 d\nP1 P5+ 18 e 0.2821(2) 0. 0.25 1. 0 d\nO1 O2- 36 f 0.1692(5) -0.0289(6) 0.1943(2) 1. 0 d\nO2 O2- 36 f 0.2012(6) 0.1704(6) 0.0916(2) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNb4+ 4.500\nP5+ 5.000\nO2- -2.000\n", "composition": {"Nb": 2.0, "O": 12.0, "P": 3.0}, "description": "", "elements": ["Nb", "O", "P"], "formula": "Nb2O12P3", "identifiers": {"cod_id": "1001855"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "6", "_cell_length_a": "8.6974(7)", "_cell_length_b": "8.6974(7)", "_cell_length_c": "22.12299(200)", "_cell_volume": "1449.3", "_chemical_formula_structural": "Nb2 (P O4)3", "_chemical_formula_sum": "Nb2 O12 P3", "_chemical_name_systematic": "Niobium(IV) niobium(V) phosphate(V)", "_cod_database_code": "1001855", "_cod_original_sg_symbol_H-M": "R -3 c H", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "699", "_journal_page_last": "701", "_journal_volume": "45", "_journal_year": "1989", "_publ_section_title": "A mixed-valence niobium phosphate with an empty nasicon structure: Nb2\n(P O4)3", "_refine_ls_R_factor_all": "0.0347", "_space_group_IT_number": "167", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "R -3 c :H", "_symmetry_space_group_name_Hall": "-R 3 2\"c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001855", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 8.6974, "alpha": 90.0, "b": 8.6974, "beta": 90.0, "c": 22.12299, "gamma": 120.0}, "space_group": "R -3 c :H"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001856.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001856\nloop_\n_publ_author_name\n'Choisnet, J'\n'Rulmont, A'\n'Tarte, P'\n_publ_section_title\n;\nOrdering phenomena in the Li Sb O3 type structure: The new mixed\ntellurates Li2 Ti Te O6 and Li2 Sn Te O6\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              272\n_journal_page_last               278\n_journal_paper_doi               10.1016/0022-4596(89)90292-2\n_journal_volume                  82\n_journal_year                    1989\n_chemical_formula_structural     'Li2 Ti (Te O6)'\n_chemical_formula_sum            'Li2 O6 Te Ti'\n_chemical_name_systematic        'Dilithium titanium hexaoxotellurate'\n_space_group_IT_number           34\n_symmetry_cell_setting           orthorhombic\n_symmetry_Int_Tables_number      34\n_symmetry_space_group_name_Hall  'P 2 -2n'\n_symmetry_space_group_name_H-M   'P n n 2'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                90\n_cell_formula_units_Z            2\n_cell_length_a                   5.072(1)\n_cell_length_b                   4.903(1)\n_cell_length_c                   8.402(2)\n_cell_volume                     208.9\n_refine_ls_R_factor_all          0.038\n_cod_database_code               1001856\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-x,-y,z\n1/2-x,1/2+y,1/2+z\n1/2+x,1/2-y,1/2+z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nLi1 Li1+ 2 a 0. 0. 0.723(7) 1. 0 d\nLi2 Li1+ 2 b 0. 0.5 0.790(6) 1. 0 d\nTe1 Te6+ 2 a 0. 0. 0.1057(7) 0.94 0 d\nTi2 Ti4+ 2 a 0. 0. 0.1057(7) 0.06 0 d\nTe2 Te6+ 2 b 0. 0.5 0.4026(7) 0.06 0 d\nTi1 Ti4+ 2 b 0. 0.5 0.4026(7) 0.94 0 d\nO1 O2- 4 c 0.166(2) 0.254(4) 0.257(3) 1. 0 d\nO2 O2- 4 c 0.669(2) 0.207(1) 0.078(4) 1. 0 d\nO3 O2- 4 c 0.829(4) 0.793(2) 0.938(2) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nLi1+ 1.000\nTe6+ 6.000\nTi4+ 4.000\nO2- -2.000\n", "composition": {"Li": 2.0, "O": 6.0, "Te": 1.0, "Ti": 1.0}, "description": "", "elements": ["Li", "O", "Te", "Ti"], "formula": "Li2O6TeTi", "identifiers": {"cod_id": "1001856"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "90", "_cell_formula_units_Z": "2", "_cell_length_a": "5.072(1)", "_cell_length_b": "4.903(1)", "_cell_length_c": "8.402(2)", "_cell_volume": "208.9", "_chemical_formula_structural": "Li2 Ti (Te O6)", "_chemical_formula_sum": "Li2 O6 Te Ti", "_chemical_name_systematic": "Dilithium titanium hexaoxotellurate", "_cod_database_code": "1001856", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "272", "_journal_page_last": "278", "_journal_paper_doi": "10.1016/0022-4596(89)90292-2", "_journal_volume": "82", "_journal_year": "1989", "_publ_section_title": "Ordering phenomena in the Li Sb O3 type structure: The new mixed\ntellurates Li2 Ti Te O6 and Li2 Sn Te O6", "_refine_ls_R_factor_all": "0.038", "_space_group_IT_number": "34", "_symmetry_Int_Tables_number": "34", "_symmetry_cell_setting": "orthorhombic", "_symmetry_space_group_name_H-M": "P n n 2", "_symmetry_space_group_name_Hall": "P 2 -2n"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001856", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "orthorhombic", "lattice": {"a": 5.072, "alpha": 90.0, "b": 4.903, "beta": 90.0, "c": 8.402, "gamma": 90.0}, "space_group": "P n n 2"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001857.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001857\nloop_\n_publ_author_name\n'Benmoussa, A'\n'Borel, M M'\n'Grandin, A'\n'Leclaire, A'\n'Raveau, B'\n_publ_section_title\n;\nStructure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25\nand Cs Ti3 P6 Si2 O25\n;\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              936\n_journal_page_last               938\n_journal_volume                  47\n_journal_year                    1991\n_chemical_formula_structural     'K Ti3 (Si2 P6 O25)'\n_chemical_formula_sum            'K O25 P6 Si2 Ti3'\n_chemical_name_systematic\n;\nPotassium titanium disilicohexaphosphate (1/3/1)\n;\n_space_group_IT_number           163\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      163\n_symmetry_space_group_name_Hall  '-P 3 2c'\n_symmetry_space_group_name_H-M   'P -3 1 c'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   8.2648(9)\n_cell_length_b                   8.2648(9)\n_cell_length_c                   17.03799(100)\n_cell_volume                     1007.9\n_refine_ls_R_factor_all          0.036\n_cod_database_code               1001857\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,1/2+z\n-x,y-x,1/2+z\nx-y,-y,1/2+z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,1/2-z\nx,x-y,1/2-z\ny-x,y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nK1 K1+ 2 c 0.3333 0.6667 0.25 1. 0 d\nTi1 Ti4+ 4 f 0.3333 0.6667 0.02516(4) 1. 0 d\nTi2 Ti4+ 2 d 0.6667 0.3333 0.25 1. 0 d\nP1 P5+ 12 i 0.38255(8) 0.3315(1) 0.11022(4) 1. 0 d\nSi1 Si4+ 4 e 0. 0. 0.09281(9) 1. 0 d\nO1 O2- 12 i 0.1190(3) 0.5991(3) 0.0953(2) 1. 0 d\nO2 O2- 12 i 0.8132(3) 0.2566(3) 0.4576(1) 1. 0 d\nO3 O2- 12 i 0.4784(3) 0.3386(4) 0.1865(1) 1. 0 d\nO4 O2- 2 b 0. 0. 0. 1. 0 d\nO5 O2- 12 i 0.0235(3) 0.8310(3) 0.1264(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nK1+ 1.000\nTi4+ 3.500\nP5+ 5.000\nSi4+ 4.000\nO2- -2.000\n", "composition": {"K": 1.0, "O": 25.0, "P": 6.0, "Si": 2.0, "Ti": 3.0}, "description": "", "elements": ["K", "O", "P", "Si", "Ti"], "formula": "KO25P6Si2Ti3", "identifiers": {"cod_id": "1001857"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "8.2648(9)", "_cell_length_b": "8.2648(9)", "_cell_length_c": "17.03799(100)", "_cell_volume": "1007.9", "_chemical_formula_structural": "K Ti3 (Si2 P6 O25)", "_chemical_formula_sum": "K O25 P6 Si2 Ti3", "_chemical_name_systematic": "Potassium titanium disilicohexaphosphate (1/3/1)", "_cod_database_code": "1001857", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "936", "_journal_page_last": "938", "_journal_volume": "47", "_journal_year": "1991", "_publ_section_title": "Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25\nand Cs Ti3 P6 Si2 O25", "_refine_ls_R_factor_all": "0.036", "_space_group_IT_number": "163", "_symmetry_Int_Tables_number": "163", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 1 c", "_symmetry_space_group_name_Hall": "-P 3 2c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001857", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 8.2648, "alpha": 90.0, "b": 8.2648, "beta": 90.0, "c": 17.03799, "gamma": 120.0}, "space_group": "P -3 1 c"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001858.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001858\nloop_\n_publ_author_name\n'Benmoussa, A'\n'Borel, M M'\n'Grandin, A'\n'Leclaire, A'\n'Raveau, B'\n_publ_section_title\n;\nStructure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25\nand Cs Ti3 P6 Si2 O25\n;\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              936\n_journal_page_last               938\n_journal_volume                  47\n_journal_year                    1991\n_chemical_formula_structural     'Cs Ti3 (Si2 P6 O25)'\n_chemical_formula_sum            'Cs O25 P6 Si2 Ti3'\n_chemical_name_systematic\n;\nCaesium titanium disilicohexaphosphate (1/3/1)\n;\n_space_group_IT_number           163\n_symmetry_cell_setting           trigonal\n_symmetry_Int_Tables_number      163\n_symmetry_space_group_name_Hall  '-P 3 2c'\n_symmetry_space_group_name_H-M   'P -3 1 c'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   8.2145(6)\n_cell_length_b                   8.2145(6)\n_cell_length_c                   17.24899(100)\n_cell_volume                     1008.0\n_refine_ls_R_factor_all          0.034\n_cod_database_code               1001858\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,1/2+z\n-x,y-x,1/2+z\nx-y,-y,1/2+z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,1/2-z\nx,x-y,1/2-z\ny-x,y,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nCs1 Cs1+ 2 c 0.3333 0.6667 0.25 1. 0 d\nTi1 Ti4+ 4 f 0.3333 0.6667 0.02293(4) 1. 0 d\nTi2 Ti4+ 2 d 0.6667 0.3333 0.25 1. 0 d\nP1 P5+ 12 i 0.38368(8) 0.3311(1) 0.10965(4) 1. 0 d\nSi1 Si4+ 4 e 0. 0. 0.09176(8) 1. 0 d\nO1 O2- 12 i 0.1147(3) 0.5926(3) 0.0906(1) 1. 0 d\nO2 O2- 12 i 0.8056(3) 0.2473(3) 0.4552(1) 1. 0 d\nO3 O2- 12 i 0.4789(3) 0.3420(4) 0.1861(1) 1. 0 d\nO4 O2- 2 b 0. 0. 0. 1. 0 d\nO5 O2- 12 i 0.0278(3) 0.8322(3) 0.1259(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nCs1+ 1.000\nTi4+ 3.500\nP5+ 5.000\nSi4+ 4.000\nO2- -2.000\n", "composition": {"Cs": 1.0, "O": 25.0, "P": 6.0, "Si": 2.0, "Ti": 3.0}, "description": "", "elements": ["Cs", "O", "P", "Si", "Ti"], "formula": "CsO25P6Si2Ti3", "identifiers": {"cod_id": "1001858"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "8.2145(6)", "_cell_length_b": "8.2145(6)", "_cell_length_c": "17.24899(100)", "_cell_volume": "1008.0", "_chemical_formula_structural": "Cs Ti3 (Si2 P6 O25)", "_chemical_formula_sum": "Cs O25 P6 Si2 Ti3", "_chemical_name_systematic": "Caesium titanium disilicohexaphosphate (1/3/1)", "_cod_database_code": "1001858", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "936", "_journal_page_last": "938", "_journal_volume": "47", "_journal_year": "1991", "_publ_section_title": "Structure of mixed-valent titanium silicophosphates, K Ti3 P6 Si2 O25\nand Cs Ti3 P6 Si2 O25", "_refine_ls_R_factor_all": "0.034", "_space_group_IT_number": "163", "_symmetry_Int_Tables_number": "163", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "P -3 1 c", "_symmetry_space_group_name_Hall": "-P 3 2c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001858", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 8.2145, "alpha": 90.0, "b": 8.2145, "beta": 90.0, "c": 17.24899, "gamma": 120.0}, "space_group": "P -3 1 c"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001859.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001859\nloop_\n_publ_author_name\n'Costentin, G'\n'Borel, M M'\n'Grandin, A'\n'Leclaire, A'\n'Raveau, B'\n_publ_section_title\n;\nA niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24\n;\n_journal_coden_ASTM              JSSCBI\n_journal_name_full               'Journal of Solid State Chemistry'\n_journal_page_first              279\n_journal_page_last               284\n_journal_paper_doi               10.1016/0022-4596(91)90143-6\n_journal_volume                  90\n_journal_year                    1991\n_chemical_formula_structural     'Ca0.504 Cs2 (Nb6 P3 O24)'\n_chemical_formula_sum            'Ca0.504 Cs2 Nb6 O24 P3'\n_chemical_name_systematic        'Calcium caesium niobiophosphate *'\n_space_group_IT_number           155\n_symmetry_cell_setting           trigonal\n_symmetry_space_group_name_Hall  'R 3 2\"'\n_symmetry_space_group_name_H-M   'R 3 2 :H'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            3\n_cell_length_a                   13.3799(9)\n_cell_length_b                   13.3799(9)\n_cell_length_c                   10.3713(10)\n_cell_volume                     1607.9\n_refine_ls_R_factor_all          0.034\n_cod_original_sg_symbol_H-M      'R 3 2 H'\n_cod_original_formula_sum        'Ca.504 Cs2 Nb6 O24 P3'\n_cod_database_code               1001859\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,-z\nx-y,-y,-z\n-x,y-x,-z\n1/3+x,2/3+y,2/3+z\n2/3+x,1/3+y,1/3+z\n1/3-y,2/3+x-y,2/3+z\n2/3-y,1/3+x-y,1/3+z\n1/3-x+y,2/3-x,2/3+z\n2/3-x+y,1/3-x,1/3+z\n1/3+y,2/3+x,2/3-z\n2/3+y,1/3+x,1/3-z\n1/3+x-y,2/3-y,2/3-z\n2/3+x-y,1/3-y,1/3-z\n1/3-x,2/3-x+y,2/3-z\n2/3-x,1/3-x+y,1/3-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nCs1 Cs1+ 18 f 0.3587(1) 0.3353(1) 0.2211(2) 0.333 0 d\nNb1 Nb5+ 18 f 0.52097(2) 0.16219(2) 0.01378(3) 1. 0 d\nP1 P5+ 9 d 0.22882(9) 0. 0. 1. 0 d\nO1 O2- 18 f 0.1486(2) 0.9776(3) 0.1159(2) 1. 0 d\nO2 O2- 9 e 0.1800(3) 0. 0.5 1. 0 d\nO3 O2- 18 f 0.3459(2) 0.1075(2) 0.0254(3) 1. 0 d\nO4 O2- 9 d 0.4746(3) 0. 0. 1. 0 d\nO5 O2- 18 f 0.6770(2) 0.2174(2) 0.0300(3) 1. 0 d\nCa1 Ca2+ 3 a 0. 0. 0. 0.504 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nCs1+ 1.000\nNb5+ 4.999\nP5+ 5.000\nO2- -2.000\nCa2+ 2.000\n", "composition": {"Ca": 0.504, "Cs": 2.0, "Nb": 6.0, "O": 24.0, "P": 3.0}, "description": "", "elements": ["Ca", "Cs", "Nb", "O", "P"], "formula": "Ca0.504Cs2Nb6O24P3", "identifiers": {"cod_id": "1001859"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "3", "_cell_length_a": "13.3799(9)", "_cell_length_b": "13.3799(9)", "_cell_length_c": "10.3713(10)", "_cell_volume": "1607.9", "_chemical_formula_structural": "Ca0.504 Cs2 (Nb6 P3 O24)", "_chemical_formula_sum": "Ca0.504 Cs2 Nb6 O24 P3", "_chemical_name_systematic": "Calcium caesium niobiophosphate *", "_cod_database_code": "1001859", "_cod_original_formula_sum": "Ca.504 Cs2 Nb6 O24 P3", "_cod_original_sg_symbol_H-M": "R 3 2 H", "_journal_coden_ASTM": "JSSCBI", "_journal_name_full": "Journal of Solid State Chemistry", "_journal_page_first": "279", "_journal_page_last": "284", "_journal_paper_doi": "10.1016/0022-4596(91)90143-6", "_journal_volume": "90", "_journal_year": "1991", "_publ_section_title": "A niobium phosphate with a tunnel structure: Ca0.5Cs2Nb6P3O24", "_refine_ls_R_factor_all": "0.034", "_space_group_IT_number": "155", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "R 3 2 :H", "_symmetry_space_group_name_Hall": "R 3 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001859", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 13.3799, "alpha": 90.0, "b": 13.3799, "beta": 90.0, "c": 10.3713, "gamma": 120.0}, "space_group": "R 3 2 :H"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001860.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001860\nloop_\n_publ_author_name\n'Benabbas, A'\n'Borel, M M'\n'Grandin, A'\n'Leclaire, A'\n'Raveau, B'\n_publ_section_title              'Single-crystal structure of K3 Nb8 O21'\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              439\n_journal_page_last               441\n_journal_volume                  49\n_journal_year                    1993\n_chemical_formula_structural     'K3 (Nb8 O21)'\n_chemical_formula_sum            'K3 Nb8 O21'\n_chemical_name_systematic        'Tripotassium tecto-octaniobate'\n_space_group_IT_number           193\n_symmetry_cell_setting           hexagonal\n_symmetry_Int_Tables_number      193\n_symmetry_space_group_name_Hall  '-P 6c 2'\n_symmetry_space_group_name_H-M   'P 63/m c m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   9.1584(5)\n_cell_length_b                   9.1584(5)\n_cell_length_c                   12.0404(4)\n_cell_volume                     874.6\n_refine_ls_R_factor_all          0.044\n_cod_database_code               1001860\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,z\nx-y,-y,z\n-x,y-x,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,-z\ny-x,y,-z\nx,x-y,-z\n-x,-y,1/2+z\ny,y-x,1/2+z\nx-y,x,1/2+z\n-y,-x,1/2+z\ny-x,y,1/2+z\nx,x-y,1/2+z\nx,y,1/2-z\n-y,x-y,1/2-z\ny-x,-x,1/2-z\ny,x,1/2-z\nx-y,-y,1/2-z\n-x,y-x,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNb1 Nb5+ 4 d 0.6667 0.3333 0. 1. 0 d\nNb2 Nb5+ 12 k 0.24888(3) 0.24888(3) 0.09468(2) 1. 0 d\nK1 K1+ 6 g 0.5938(1) 0.5938(1) 0.25 1. 0 d\nO1 O2- 24 l 0.4818(2) 0.3143(2) 0.0958(2) 1. 0 d\nO2 O2- 12 k 0.2006(3) 0. 0.0740(2) 1. 0 d\nO3 O2- 6 g 0.2070(4) 0.2070(4) 0.25 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNb5+ 4.875\nK1+ 1.000\nO2- -2.000\n", "composition": {"K": 3.0, "Nb": 8.0, "O": 21.0}, "description": "", "elements": ["K", "Nb", "O"], "formula": "K3Nb8O21", "identifiers": {"cod_id": "1001860"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "9.1584(5)", "_cell_length_b": "9.1584(5)", "_cell_length_c": "12.0404(4)", "_cell_volume": "874.6", "_chemical_formula_structural": "K3 (Nb8 O21)", "_chemical_formula_sum": "K3 Nb8 O21", "_chemical_name_systematic": "Tripotassium tecto-octaniobate", "_cod_database_code": "1001860", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "439", "_journal_page_last": "441", "_journal_volume": "49", "_journal_year": "1993", "_publ_section_title": "Single-crystal structure of K3 Nb8 O21", "_refine_ls_R_factor_all": "0.044", "_space_group_IT_number": "193", "_symmetry_Int_Tables_number": "193", "_symmetry_cell_setting": "hexagonal", "_symmetry_space_group_name_H-M": "P 63/m c m", "_symmetry_space_group_name_Hall": "-P 6c 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001860", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "hexagonal", "lattice": {"a": 9.1584, "alpha": 90.0, "b": 9.1584, "beta": 90.0, "c": 12.0404, "gamma": 120.0}, "space_group": "P 63/m c m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $\n#$Revision: 176435 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001861.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001861\nloop_\n_publ_author_name\n'Borel, M M'\n'Chardon, J'\n'Grandin, A'\n'Leclaire, A'\n'Raveau, B'\n_publ_section_title\n;\nStructure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47\n;\n_journal_coden_ASTM              ACSCEE\n_journal_name_full               'Acta Crystallographica C (39,1983-)'\n_journal_page_first              570\n_journal_page_last               571\n_journal_volume                  49\n_journal_year                    1993\n_chemical_formula_structural     'K6.5 Ca0.75 (Si4 Nb14 O47)'\n_chemical_formula_sum            'Ca0.75 K6.5 Nb14 O47 Si4'\n_chemical_name_systematic        'Potassium calcium siliconiobate *'\n_space_group_IT_number           193\n_symmetry_cell_setting           hexagonal\n_symmetry_Int_Tables_number      193\n_symmetry_space_group_name_Hall  '-P 6c 2'\n_symmetry_space_group_name_H-M   'P 63/m c m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   9.046(1)\n_cell_length_b                   9.046(1)\n_cell_length_c                   27.883(1)\n_cell_volume                     1976.0\n_refine_ls_R_factor_all          0.028\n_cod_original_formula_sum        'Ca.75 K6.5 Nb14 O47 Si4'\n_cod_database_code               1001861\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,z\nx-y,-y,z\n-x,y-x,z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\n-y,-x,-z\ny-x,y,-z\nx,x-y,-z\n-x,-y,1/2+z\ny,y-x,1/2+z\nx-y,x,1/2+z\n-y,-x,1/2+z\ny-x,y,1/2+z\nx,x-y,1/2+z\nx,y,1/2-z\n-y,x-y,1/2-z\ny-x,-x,1/2-z\ny,x,1/2-z\nx-y,-y,1/2-z\n-x,y-x,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nNb1 Nb5+ 12 k 0.24520(7) 0. 0.04437(2) 1. 0 d\nNb2 Nb5+ 12 k 0.23777(6) 0. 0.18222(2) 1. 0 d\nNb3 Nb5+ 4 d 0.3333 0.6667 0. 1. 0 d\nSi1 Si4+ 8 h 0.3333 0.6667 0.19176(7) 1. 0 d\nK1 K1+ 12 k 0.5924(2) 0. 0.10739(6) 1. 0 d\nK2 K1+ 6 g 0.6018(6) 0. 0.25 0.1667 0 d\nCa1 Ca2+ 6 g 0.6018(6) 0. 0.25 0.25 0 d\nO1 O2- 12 k 0.2172(5) 0. 0.1106(2) 1. 0 d\nO2 O2- 6 g 0.2752(8) 0. 0.25 1. 0 d\nO3 O2- 12 k 0.1973(5) 0. 0.5328(2) 1. 0 d\nO4 O2- 12 k 0.1744(5) 0. 0.6862(2) 1. 0 d\nO5 O2- 4 c 0.3333 0.6667 0.25 1. 0 d\nO6 O2- 24 l 0.1817(4) 0.4856(4) 0.1731(1) 1. 0 d\nO7 O2- 24 l 0.1684(4) 0.4815(4) 0.4584(1) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nNb5+ 5.000\nSi4+ 4.000\nK1+ 1.000\nCa2+ 2.000\nO2- -2.000\n", "composition": {"Ca": 0.75, "K": 6.5, "Nb": 14.0, "O": 47.0, "Si": 4.0}, "description": "", "elements": ["Ca", "K", "Nb", "O", "Si"], "formula": "Ca0.75K6.5Nb14O47Si4", "identifiers": {"cod_id": "1001861"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "9.046(1)", "_cell_length_b": "9.046(1)", "_cell_length_c": "27.883(1)", "_cell_volume": "1976.0", "_chemical_formula_structural": "K6.5 Ca0.75 (Si4 Nb14 O47)", "_chemical_formula_sum": "Ca0.75 K6.5 Nb14 O47 Si4", "_chemical_name_systematic": "Potassium calcium siliconiobate *", "_cod_database_code": "1001861", "_cod_original_formula_sum": "Ca.75 K6.5 Nb14 O47 Si4", "_journal_coden_ASTM": "ACSCEE", "_journal_name_full": "Acta Crystallographica C (39,1983-)", "_journal_page_first": "570", "_journal_page_last": "571", "_journal_volume": "49", "_journal_year": "1993", "_publ_section_title": "Structure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47", "_refine_ls_R_factor_all": "0.028", "_space_group_IT_number": "193", "_symmetry_Int_Tables_number": "193", "_symmetry_cell_setting": "hexagonal", "_symmetry_space_group_name_H-M": "P 63/m c m", "_symmetry_space_group_name_Hall": "-P 6c 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001861", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "hexagonal", "lattice": {"a": 9.046, "alpha": 90.0, "b": 9.046, "beta": 90.0, "c": 27.883, "gamma": 120.0}, "space_group": "P 63/m c m"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $\n#$Revision: 176729 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001862.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001862\nloop_\n_publ_author_name\n'Costentin, G'\n'Borel, M M'\n'Grandin, A'\n'Leclaire, A'\n'Raveau, B'\n_publ_section_title\n;\nA large family of niobium phosphates with the Ca0.5 Cs2 Nb6 P3 O24\nstructure\n;\n_journal_coden_ASTM              MRBUAC\n_journal_name_full               'Materials Research Bulletin'\n_journal_page_first              301\n_journal_page_last               307\n_journal_paper_doi               10.1016/0025-5408(91)90025-H\n_journal_volume                  26\n_journal_year                    1991\n_chemical_formula_structural     'Na Rb2 (Nb6 P3 O24)'\n_chemical_formula_sum            'Na Nb6 O24 P3 Rb2'\n_chemical_name_systematic\n;\nSodium dirubidium tecto-hexaniobotriphosphate(V)\n;\n_space_group_IT_number           155\n_symmetry_cell_setting           trigonal\n_symmetry_space_group_name_Hall  'R 3 2\"'\n_symmetry_space_group_name_H-M   'R 3 2 :H'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            3\n_cell_length_a                   13.3518(5)\n_cell_length_b                   13.3518(5)\n_cell_length_c                   10.3415(5)\n_cell_volume                     1596.6\n_refine_ls_R_factor_all          0.048\n_cod_original_sg_symbol_H-M      'R 3 2 H'\n_cod_database_code               1001862\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\ny,x,-z\nx-y,-y,-z\n-x,y-x,-z\n1/3+x,2/3+y,2/3+z\n2/3+x,1/3+y,1/3+z\n1/3-y,2/3+x-y,2/3+z\n2/3-y,1/3+x-y,1/3+z\n1/3-x+y,2/3-x,2/3+z\n2/3-x+y,1/3-x,1/3+z\n1/3+y,2/3+x,2/3-z\n2/3+y,1/3+x,1/3-z\n1/3+x-y,2/3-y,2/3-z\n2/3+x-y,1/3-y,1/3-z\n1/3-x,2/3-x+y,2/3-z\n2/3-x,1/3-x+y,1/3-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nRb1 Rb1+ 18 f 0.3607(5) 0.3332(6) 0.2274(9) 0.333 0 d\nNa1 Na1+ 3 a 0. 0. 0. 1. 0 d\nNb1 Nb5+ 18 f 0.52159(6) 0.16187(6) 0.01413(8) 1. 0 d\nP1 P5+ 9 d 0.2296(3) 0. 0. 1. 0 d\nO1 O2- 18 f 0.1462(6) 0.9754(6) 0.1153(7) 1. 0 d\nO2 O2- 9 e 0.1528(9) 0. 0.5 1. 0 d\nO3 O2- 18 f 0.3450(6) 0.1071(6) 0.0274(8) 1. 0 d\nO4 O2- 9 d 0.4748(9) 0. 0. 1. 0 d\nO5 O2- 18 f 0.6782(6) 0.2182(6) 0.0316(8) 1. 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nRb1+ 1.000\nNa1+ 1.000\nNb5+ 5.000\nP5+ 5.000\nO2- -2.000\n", "composition": {"Na": 1.0, "Nb": 6.0, "O": 24.0, "P": 3.0, "Rb": 2.0}, "description": "", "elements": ["Na", "Nb", "O", "P", "Rb"], "formula": "NaNb6O24P3Rb2", "identifiers": {"cod_id": "1001862"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "3", "_cell_length_a": "13.3518(5)", "_cell_length_b": "13.3518(5)", "_cell_length_c": "10.3415(5)", "_cell_volume": "1596.6", "_chemical_formula_structural": "Na Rb2 (Nb6 P3 O24)", "_chemical_formula_sum": "Na Nb6 O24 P3 Rb2", "_chemical_name_systematic": "Sodium dirubidium tecto-hexaniobotriphosphate(V)", "_cod_database_code": "1001862", "_cod_original_sg_symbol_H-M": "R 3 2 H", "_journal_coden_ASTM": "MRBUAC", "_journal_name_full": "Materials Research Bulletin", "_journal_page_first": "301", "_journal_page_last": "307", "_journal_paper_doi": "10.1016/0025-5408(91)90025-H", "_journal_volume": "26", "_journal_year": "1991", "_publ_section_title": "A large family of niobium phosphates with the Ca0.5 Cs2 Nb6 P3 O24\nstructure", "_refine_ls_R_factor_all": "0.048", "_space_group_IT_number": "155", "_symmetry_cell_setting": "trigonal", "_symmetry_space_group_name_H-M": "R 3 2 :H", "_symmetry_space_group_name_Hall": "R 3 2"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001862", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "trigonal", "lattice": {"a": 13.3518, "alpha": 90.0, "b": 13.3518, "beta": 90.0, "c": 10.3415, "gamma": 120.0}, "space_group": "R 3 2 :H"}}
{"cif": "#------------------------------------------------------------------------------\n#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $\n#$Revision: 130149 $\n#$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/1/00/18/1001863.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/\n#\n# All data on this site have been placed in the public domain by the\n# contributors.\n#\ndata_1001863\nloop_\n_publ_author_name\n'Guesdon, A'\n'Leclaire, A'\n'Borel, M M'\n'Raveau, B'\n_publ_section_title\n;\nSignificant structural disorganization in alkaline molybdenum(V)\naluminophosphates\n;\n_journal_coden_ASTM              CMATEX\n_journal_name_full               'Chemistry of Materials (1,1989-'\n_journal_page_first              1873\n_journal_page_last               1878\n_journal_paper_doi               10.1021/cm00058a018\n_journal_volume                  7\n_journal_year                    1995\n_chemical_formula_structural     'K2 Cs7 (Mo9 Al3 P11 O59)'\n_chemical_formula_sum            'Al3 Cs7 K2 Mo9 O59 P11'\n_chemical_name_systematic\n;\nDipotassium heptacaesium tecto-nonamolybdo(V)trialumoundecaphosphate(V)\n;\n_space_group_IT_number           176\n_symmetry_cell_setting           hexagonal\n_symmetry_Int_Tables_number      176\n_symmetry_space_group_name_Hall  '-P 6c'\n_symmetry_space_group_name_H-M   'P 63/m'\n_cell_angle_alpha                90\n_cell_angle_beta                 90\n_cell_angle_gamma                120\n_cell_formula_units_Z            2\n_cell_length_a                   16.952(2)\n_cell_length_b                   16.952(2)\n_cell_length_c                   11.833(1)\n_cell_volume                     2944.9\n_refine_ls_R_factor_all          0.043\n_cod_database_code               1001863\nloop_\n_symmetry_equiv_pos_as_xyz\nx,y,z\n-y,x-y,z\ny-x,-x,z\n-x,-y,1/2+z\ny,y-x,1/2+z\nx-y,x,1/2+z\n-x,-y,-z\ny,y-x,-z\nx-y,x,-z\nx,y,1/2-z\n-y,x-y,1/2-z\ny-x,-x,1/2-z\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_symmetry_multiplicity\n_atom_site_Wyckoff_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_occupancy\n_atom_site_attached_hydrogens\n_atom_site_calc_flag\nK1 K1+ 12 i 0.14585(8) 0.52661(9) 0.4524(1) 0.333 0 d\nCs1 Cs1+ 12 i 0.14585(8) 0.52661(9) 0.4524(1) 0.667 0 d\nCs2 Cs1+ 12 i 0.02728(9) 0.1981(1) 0.2632(4) 0.5 0 d\nMo1 Mo5+ 6 h 0.27303(8) 0.44149(8) 0.25 1. 0 d\nMo2 Mo5+ 12 i 0.27964(6) 0.23429(6) 0.36063(9) 1. 0 d\nP1 P5+ 6 h 0.4486(3) 0.4133(3) 0.25 1. 0 d\nP2 P5+ 12 i 0.3785(2) 0.1285(2) 0.4822(2) 1. 0 d\nP3 P5+ 4 f 0.6667 0.3333 0.7135(9) 0.5 0 d\nP4 P5+ 4 f 0.3333 0.6667 0.700(1) 0.5 0 d\nAl1 Al3+ 6 h 0.4871(3) 0.1557(3) 0.25 1. 0 d\nO1 O2- 6 h 0.1615(8) 0.4079(8) 0.25 1. 0 d\nO2 O2- 6 h 0.3193(8) 0.5756(9) 0.25 1. 0 d\nO3 O2- 6 h 0.2548(7) 0.3115(7) 0.25 1. 0 d\nO4 O2- 12 i 0.2869(5) 0.4478(5) 0.4209(7) 1. 0 d\nO5 O2- 6 h 0.4139(7) 0.4826(7) 0.25 1. 0 d\nO6 O2- 12 i 0.1704(6) 0.1495(6) 0.3772(9) 1. 0 d\nO7 O2- 12 i 0.2720(5) 0.3037(5) 0.5025(8) 1. 0 d\nO8 O2- 12 i 0.3412(5) 0.1936(5) 0.4767(8) 1. 0 d\nO9 O2- 6 h 0.3192(8) 0.1776(8) 0.25 1. 0 d\nO10 O2- 12 i 0.4147(5) 0.3543(5) 0.3554(7) 1. 0 d\nO11 O2- 6 h 0.5533(8) 0.4684(9) 0.25 1. 0 d\nO12 O2- 12 i 0.4299(6) 0.1317(6) 0.3765(8) 1. 0 d\nO13 O2- 4 f 0.6667 0.3333 0.587(3) 0.5 0 d\nO14 O2- 6 h 0.3039(9) 0.5738(9) 0.75 1. 0 d\nO15 O2- 4 f 0.3333 0.6667 0.573(4) 0.5 0 d\nloop_\n_atom_type_symbol\n_atom_type_oxidation_number\nK1+ 1.000\nCs1+ 1.000\nMo5+ 5.000\nP5+ 5.000\nAl3+ 3.000\nO2- -2.000\n", "composition": {"Al": 3.0, "Cs": 7.0, "K": 2.0, "Mo": 9.0, "O": 59.0, "P": 11.0}, "description": "", "elements": ["Al", "Cs", "K", "Mo", "O", "P"], "formula": "Al3Cs7K2Mo9O59P11", "identifiers": {"cod_id": "1001863"}, "inchi": null, "material_class": "crystal", "metadata": {"cif_tags": {"_cell_angle_alpha": "90", "_cell_angle_beta": "90", "_cell_angle_gamma": "120", "_cell_formula_units_Z": "2", "_cell_length_a": "16.952(2)", "_cell_length_b": "16.952(2)", "_cell_length_c": "11.833(1)", "_cell_volume": "2944.9", "_chemical_formula_structural": "K2 Cs7 (Mo9 Al3 P11 O59)", "_chemical_formula_sum": "Al3 Cs7 K2 Mo9 O59 P11", "_chemical_name_systematic": "Dipotassium heptacaesium tecto-nonamolybdo(V)trialumoundecaphosphate(V)", "_cod_database_code": "1001863", "_journal_coden_ASTM": "CMATEX", "_journal_name_full": "Chemistry of Materials (1,1989-", "_journal_page_first": "1873", "_journal_page_last": "1878", "_journal_paper_doi": "10.1021/cm00058a018", "_journal_volume": "7", "_journal_year": "1995", "_publ_section_title": "Significant structural disorganization in alkaline molybdenum(V)\naluminophosphates", "_refine_ls_R_factor_all": "0.043", "_space_group_IT_number": "176", "_symmetry_Int_Tables_number": "176", "_symmetry_cell_setting": "hexagonal", "_symmetry_space_group_name_H-M": "P 63/m", "_symmetry_space_group_name_Hall": "-P 6c"}, "source_endpoint": "COD CIF"}, "names": [], "properties": {}, "record_id": "1001863", "smiles": null, "source_name": "cod", "structure": {"crystal_system": "hexagonal", "lattice": {"a": 16.952, "alpha": 90.0, "b": 16.952, "beta": 90.0, "c": 11.833, "gamma": 120.0}, "space_group": "P 63/m"}}