LMucko/crystallography-open-database huggingface dataset:
Distribution of atoms in high chalcocite, Cu2 S
Buerger, M.J.; Wuensch, B.J.; Science 141 (1963) 276–277; doi:

data_1539913
_publ_section_title
;
 Distribution of atoms in high chalcocite, Cu2 S
;
_journal_name_full               Science
_journal_page_first              276
_journal_page_last               277
_journal_volume                  141
_journal_year                    1963
_chemical_formula_sum            'Cu2 S'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.89
_cell_length_b                   3.89
_cell_length_c                   6.88
_cell_volume                     90.161
_citation_journal_id_ASTM        SCIEAS
_cod_data_source_file            Buerger_SCIEAS_1963_414.cif
_cod_data_source_block           Cu2S1
_cod_original_cell_volume        90.16091
_cod_original_formula_sum        'Cu2 S1'
_cod_database_code               1539913
Zur Kenntnis von Na6 Cu2 O6
Bukovec, N.; Leban, I.; Hoppe, R.; Zeitschrift fuer Anorganische und Allgemeine Chemie 563 (1988) 79–86; doi:

data_1539914
_publ_section_title
;
 Zur Kenntnis von Na6 Cu2 O6
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              79
_journal_page_last               86
_journal_volume                  563
_journal_year                    1988
_chemical_formula_sum            'Cu2 Na6 O6'
_chemical_name_systematic        'Na6 (O2 (Cu O2)2)'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.948
_cell_length_b                   12.036
_cell_length_c                   16.381
_cell_volume                     2158.526
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Bukovec_ZAACAB_1988_4.cif
_cod_data_source_block           Cu2Na6O6
_cod_depositor_comments
;

2023-04-19
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M   'C m c a'
_cod_original_cell_volume        2158.527
_cod_database_code               1539914
Magnetic phase diagram of the U (Rh1-x Rux) Si2 system
Burlet, P.; Bourdarot, F.; Chevalier, B.; Quezel, S.; Rossat-Mignod, J.; Lejay, P.; Hickey, H.; Journal of Magnetism and Magnetic Materials 108 (1992) 202–204; doi:

data_1539915
_publ_section_title
;
 Magnetic phase diagram of the U (Rh1-x Rux) Si2 system
;
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              202
_journal_page_last               204
_journal_volume                  108
_journal_year                    1992
_chemical_formula_sum            'Rh2 Si2 U'
_chemical_name_systematic        'Rh2 U Si2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.01
_cell_length_b                   4.01
_cell_length_c                   10.01
_cell_volume                     160.962
_citation_journal_id_ASTM        JMMMDC
_cod_data_source_file            Burlet_JMMMDC_1992_806.cif
_cod_data_source_block           Rh2Si2U1
_cod_original_cell_volume        160.9618
_cod_original_formula_sum        'Rh2 Si2 U1'
_cod_database_code               1539915
Magnetic phase diagram of the U (Rh1-x Rux) Si2 system
Burlet, P.; Rossat-Mignod, J.; Bourdarot, F.; Quezel, S.; Chevalier, B.; Lejay, P.; Hickey, H.; Journal of Magnetism and Magnetic Materials 108 (1992) 202–204; doi:

data_1539916
_publ_section_title
;
 Magnetic phase diagram of the U (Rh1-x Rux) Si2 system
;
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              202
_journal_page_last               204
_journal_volume                  108
_journal_year                    1992
_chemical_formula_sum            'Ru2 Si2 U'
_chemical_name_systematic        'Ru2 U Si2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.13
_cell_length_b                   4.13
_cell_length_c                   9.6
_cell_volume                     163.746
_citation_journal_id_ASTM        JMMMDC
_cod_data_source_file            Burlet_JMMMDC_1992_807.cif
_cod_data_source_block           Ru2Si2U1
_cod_original_cell_volume        163.7463
_cod_original_formula_sum        'Ru2 Si2 U1'
_cod_database_code               1539916
Magnetic phase diagram of the U (Rh1-x Rux) Si2 system
Burlet, P.; Bourdarot, F.; Rossat-Mignod, J.; Quezel, S.; Lejay, P.; Chevalier, B.; Hickey, H.; Journal of Magnetism and Magnetic Materials 108 (1992) 202–204; doi:

data_1539917
_publ_section_title
;
 Magnetic phase diagram of the U (Rh1-x Rux) Si2 system
;
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              202
_journal_page_last               204
_journal_volume                  108
_journal_year                    1992
_chemical_formula_sum            'Rh Ru Si2 U'
_chemical_name_systematic        '(Rh Ru) U Si2'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.07
_cell_length_b                   4.07
_cell_length_c                   9.81
_cell_volume                     162.502
_citation_journal_id_ASTM        JMMMDC
_cod_data_source_file            Burlet_JMMMDC_1992_808.cif
_cod_data_source_block           Rh1Ru1Si2U1
_cod_original_cell_volume        162.5017
_cod_original_formula_sum        'Rh1 Ru1 Si2 U1'
_cod_database_code               1539917
Crystal structure of Ag-ion-exchange modification of X-zeolite
Butikova, I.K.; Shepelev, Yu.F.; Smolin, Yu.I.; Kristallografiya 34 (1989) 1136–1140; doi:

data_1539918
_publ_section_title
;
 Crystal structure of Ag-ion-exchange modification of X-zeolite
;
_journal_name_full               Kristallografiya
_journal_page_first              1136
_journal_page_last               1140
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum            'Ag74.24 Al91.5 H174.74 O462.72 Si100.5'
_chemical_name_systematic
'Ag74.24 H17.3 Si100.5 Al91.5 O384 (H2 O)78.72'
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.02
_cell_length_b                   25.02
_cell_length_c                   25.02
_cell_volume                     15662.530
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Butikova_KRISAJ_1989_1899.cif
_cod_data_source_block           H174.74Ag74.24Al91.5O462.72Si100.5
_cod_original_cell_volume        15662.53
_cod_original_formula_sum        'H174.74 Ag74.24 Al91.5 O462.72 Si100.5'
_cod_database_code               1539918
Crystal structure of Ag-ion-exchange modification of X-zeolite
Butikova, I.K.; Smolin, Yu.I.; Shepelev, Yu.F.; Kristallografiya 34 (1989) 1136–1140; doi:

data_1539919
_publ_section_title
;
 Crystal structure of Ag-ion-exchange modification of X-zeolite
;
_journal_name_full               Kristallografiya
_journal_page_first              1136
_journal_page_last               1140
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum            'Ag82.4 Al91.5 H9.1 O384 Si100.5'
_chemical_name_systematic        'Ag82.4 H9.1 Si100.5 Al91.5 O384'
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.02
_cell_length_b                   25.02
_cell_length_c                   25.02
_cell_volume                     15662.530
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Butikova_KRISAJ_1989_1900.cif
_cod_data_source_block           H9.1Ag82.4Al91.5O384Si100.5
_cod_original_cell_volume        15662.53
_cod_original_formula_sum        'H9.1 Ag82.4 Al91.5 O384 Si100.5'
_cod_database_code               1539919
Crystal structure of Ag-ion-exchange modification of X-zeolite
Butikova, I.K.; Smolin, Yu.I.; Shepelev, Yu.F.; Kristallografiya 34 (1989) 1136–1140; doi:

data_1539920
_publ_section_title
;
 Crystal structure of Ag-ion-exchange modification of X-zeolite
;
_journal_name_full               Kristallografiya
_journal_page_first              1136
_journal_page_last               1140
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum            'Ag73.92 Al91.5 H246.08 O498.24 Si100.5'
_chemical_name_systematic
'Ag73.92 H17.6 Si100.5 Al91.5 O384 (H2 O)114.24'
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.02
_cell_length_b                   25.02
_cell_length_c                   25.02
_cell_volume                     15662.530
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Butikova_KRISAJ_1989_1901.cif
_cod_data_source_block           H246.08Ag73.92Al91.5O498.24Si100.5
_cod_original_cell_volume        15662.53
_cod_original_formula_sum        'H246.08 Ag73.92 Al91.5 O498.24 Si100.5'
_cod_database_code               1539920
Crystal structure of CsNaX-zeolite in hydrated and dehydrated forms
Butikova, I.K.; Shepelev, Yu.F.; Smolin, Yu.I.; Kristallografiya 34 (1989) 1141–1145; doi:

data_1539921
_publ_section_title
;
 Crystal structure of CsNaX-zeolite in hydrated and dehydrated forms
;
_journal_name_full               Kristallografiya
_journal_page_first              1141
_journal_page_last               1145
_journal_volume                  34
_journal_year                    1989
_chemical_formula_sum            'Al92 Cs39.36 H340.76 Na40.8 O548.48 Si100'
_chemical_name_systematic
'Cs39.36 Na40.80 H11.8 Si100 Al92 O384 (H2 O)164.48'
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.10999
_cell_length_b                   25.10999
_cell_length_c                   25.10999
_cell_volume                     15832.140
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Butikova_KRISAJ_1989_1902.cif
_cod_data_source_block           H340.76Al92Cs39.36Na40.8O548.48Si100
_cod_original_cell_volume        15832.14
_cod_original_formula_sum        'H340.76 Al92 Cs39.36 Na40.8 O548.48 Si100'
_cod_database_code               1539921
A position-space model for superconductivity in YBa2Cu3O7-x
Buttner, R.H.; Maslen, E.N.; Spadaccini, N.; Acta Crystallographica B (39,1983-) 48 (1992) 21–30; doi:

data_2107236
_publ_section_title
;
 A position-space model for superconductivity in YBa2Cu3O7-x
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              21
_journal_page_last               30
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba2 Cu3 O6.54 Y'
_chemical_name_systematic        'Y Ba2 Cu3 O6.54'
_space_group_IT_number           47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.847
_cell_length_b                   3.875
_cell_length_c                   11.7
_cell_volume                     174.413
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Buttner_ASBSDK_1992_1513.cif
_cod_data_source_block           Ba2Cu3O6.54Y1
_cod_original_cell_volume        174.4134
_cod_original_formula_sum        'Ba2 Cu3 O6.54 Y1'
_cod_database_code               2107236
A position-space model for superconductivity in Y Ba2 Cu3 O7-x
Buttner, R.H.; Maslen, E.N.; Spadaccini, N.; Acta Crystallographica B (39,1983-) 48 (1992) 21–30; doi:

data_2107237
_publ_section_title
;
 A position-space model for superconductivity in Y Ba2 Cu3 O7-x
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              21
_journal_page_last               30
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ba2 Cu3 O6.78 Y'
_chemical_name_systematic        'Y Ba2 Cu3 O6.78'
_space_group_IT_number           47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.842
_cell_length_b                   3.886
_cell_length_c                   11.69
_cell_volume                     174.532
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Buttner_ASBSDK_1992_1514.cif
_cod_data_source_block           Ba2Cu3O6.78Y1
_cod_original_cell_volume        174.5318
_cod_original_formula_sum        'Ba2 Cu3 O6.78 Y1'
_cod_database_code               2107237
The crystal structure of chromium trioxide
Bystroem, A.; Wilhelmi, K.A.; Acta Chemica Scandinavica (1-27,1973-42,1988) 4 (1950) 1131–1141; doi:

data_1539922
_publ_section_title
;
 The crystal structure of chromium trioxide
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              1131
_journal_page_last               1141
_journal_volume                  4
_journal_year                    1950
_chemical_formula_sum            'Cr O3'
_space_group_IT_number           40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.743
_cell_length_b                   8.557
_cell_length_c                   4.789
_cell_volume                     235.345
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Bystroem_ACSAA4_1950_352.cif
_cod_data_source_block           Cr1O3
_cod_original_cell_volume        235.3451
_cod_original_formula_sum        'Cr1 O3'
_cod_database_code               1539922
On the ternary phases Alx Nb Se2 and Cux Nb Se2
Voorhoeve-van den Berg, J.M.; Journal of the Less-Common Metals 26 (1972) 399–402; doi:

data_1539923
_publ_section_title
;
 On the ternary phases Alx Nb Se2 and Cux Nb Se2
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              399
_journal_page_last               402
_journal_volume                  26
_journal_year                    1972
_chemical_formula_sum            'Al0.333 Nb Se2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.456
_cell_length_b                   3.456
_cell_length_c                   12.822
_cell_volume                     132.628
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            Voorhoeve-vandenBerg_JCOMAH_1972_717.cif
_cod_data_source_block           Al0.333Nb1Se2
_cod_original_cell_volume        132.6276
_cod_original_formula_sum        'Al0.333 Nb1 Se2'
_cod_database_code               1539923
On the ternary phases Alx Nb Se2 and Cux Nb Se2
Voorhoeve-van den Berg, J.M.; Journal of the Less-Common Metals 26 (1972) 399–402; doi:

data_1539924
_publ_section_title
;
 On the ternary phases Alx Nb Se2 and Cux Nb Se2
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              399
_journal_page_last               402
_journal_volume                  26
_journal_year                    1972
_chemical_formula_sum            'Cu0.667 Nb Se2'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.487
_cell_length_b                   3.487
_cell_length_c                   13.633
_cell_volume                     143.558
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            Voorhoeve-vandenBerg_JCOMAH_1972_718.cif
_cod_data_source_block           Cu0.667Nb1Se2
_cod_original_cell_volume        143.5575
_cod_original_formula_sum        'Cu0.667 Nb1 Se2'
_cod_database_code               1539924
Ferroelectric and nonlinear properties of Ca9-x Cdx Bi (V O4)7 vanadates
Vorontsova, O.L.; Lazoryak, B.I.; Malakho, A.P.; Morozov, V.A.; Stefanovich, S.Yu.; Zhurnal Neorganicheskoi Khimii 49 (2004) 1932–1942; doi:

data_1539925
_publ_section_title
;
 Ferroelectric and nonlinear properties of Ca9-x Cdx Bi (V O4)7 vanadates
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1932
_journal_page_last               1942
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'Bi1.29 Ca7.92 Cd0.79 O28 V7'
_chemical_name_systematic        'Ca7.92 Cd0.79 Bi1.29 (V O4)7'
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.8871
_cell_length_b                   10.8871
_cell_length_c                   37.935
_cell_volume                     3893.993
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Vorontsova_ZNOKAQ_2004_600.cif
_cod_data_source_block           Bi1.29Ca7.92Cd0.79O28V7
_cod_database_code               1539925
The crystal structure of P4 Se3
Vos, A.; Keulen, E.; Acta Crystallographica (1,1948-23,1967) 12 (1959) 323–329; doi:

data_2311015
_publ_section_title
;
 The crystal structure of P4 Se3
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              323
_journal_page_last               329
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'P4 Se3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.739
_cell_length_b                   11.797
_cell_length_c                   26.27
_cell_volume                     3018.186
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Vos_ACCRA9_1959_1363.cif
_cod_data_source_block           P4Se3
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,-x,z)'
_cod_database_code               2311015
The structure of lithiophorite, (Al, Li) Mn O2 (O H)2
Wadsley, A.D.; Acta Crystallographica (1,1948-23,1967) 5 (1952) 676–680; doi:

data_2311016
_publ_section_title
;
 The structure of lithiophorite, (Al, Li) Mn O2 (O H)2
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              676
_journal_page_last               680
_journal_volume                  5
_journal_year                    1952
_chemical_formula_sum            'Al0.68 H2 Li0.32 Mn O4'
_chemical_name_systematic        '(Li0.32 Al0.68) Mn O2 (O H)2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.5
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.06
_cell_length_b                   2.91
_cell_length_c                   9.55
_cell_volume                     138.265
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Wadsley_ACCRA9_1952_174.cif
_cod_data_source_block           H2Al0.68Li0.32Mn1O4
_cod_original_cell_volume        138.2652
_cod_original_formula_sum        'H2 Al0.68 Li0.32 Mn1 O4'
_cod_database_code               2311016
The crystal structure of psilomelane, (Ba, H2 O)2 Mn5 O10
Wadsley, A.D.; Acta Crystallographica (1,1948-23,1967) 6 (1953) 433–438; doi:

data_2311017
_publ_section_title
;
 The crystal structure of psilomelane, (Ba, H2 O)2 Mn5 O10
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              433
_journal_page_last               438
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'Ba0.66 H2.68 Mn5 O11.34'
_chemical_name_systematic        'Ba0.66 Mn5 O10 (H2 O)1.34'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-A 2y'
_space_group_name_H-M_alt        'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.5
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.56
_cell_length_b                   2.88
_cell_length_c                   13.85
_cell_volume                     380.966
_citation_journal_id_ASTM        ACCRA9
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