LMucko/crystallography-open-database huggingface dataset:
Charge densities in CoS2 and NiS2 (pyrite structure) Note: multipole model, T = 135 K
Nowack, E.; Schwarzenbach, D.; Hahn, T.; Acta Crystallographica, Section B 47 (1991) 650–659; doi:10.1107/S0108768191004871

data_9007683
_publ_section_title
;
 Charge densities in CoS2 and NiS2 (pyrite structure)
 Note: multipole model, T = 135 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              650
_journal_page_last               659
_journal_paper_doi               10.1107/S0108768191004871
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ni S2'
_chemical_name_mineral           Vaesite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6765
_cell_length_b                   5.6765
_cell_length_c                   5.6765
_cell_formula_units_Z            4
_cell_volume                     182.912
_database_code_amcsd             0009853
_diffrn_ambient_temperature      135
_exptl_crystal_density_diffrn    4.460
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9007683
Structures of orthorhombic and monoclinic Ni3(AsO4)2 Note: AnisoU's taken from ICSD
Barbier, J.; Frampton, C.; Acta Crystallographica, Section B 47 (1991) 457–462; doi:10.1107/S0108768191002987

data_9007684
_publ_section_title
;
 Structures of orthorhombic and monoclinic Ni3(AsO4)2
 Note: AnisoU's taken from ICSD
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              457
_journal_page_last               462
_journal_paper_doi               10.1107/S0108768191002987
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Ni3 O8'
_chemical_name_mineral           Xanthiosite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.95
_cell_angle_gamma                90
_cell_length_a                   5.764
_cell_length_b                   9.559
_cell_length_c                   10.194
_cell_formula_units_Z            4
_cell_volume                     560.925
_database_code_amcsd             0009846
_exptl_crystal_density_diffrn    5.375
_cod_original_formula_sum        'Ni3 As2 O8'
_cod_database_code               9007684
Structures of orthorhombic and monoclinic Ni3(AsO4)2 Note: AnisoU's taken from ICSD Note: polymorph of xanthiosite
Barbier, J.; Frampton, C.; Acta Crystallographica, Section B 47 (1991) 457–462; doi:10.1107/S0108768191002987

data_9007685
_publ_section_title
;
 Structures of orthorhombic and monoclinic Ni3(AsO4)2
 Note: AnisoU's taken from ICSD
 Note: polymorph of xanthiosite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              457
_journal_page_last               462
_journal_paper_doi               10.1107/S0108768191002987
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     Ni3(AsO4)2
_chemical_formula_sum            'As2 Ni3 O8'
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_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_length_a                   5.943
_cell_length_b                   11.263
_cell_length_c                   8.164
_cell_formula_units_Z            4
_cell_volume                     546.466
_exptl_crystal_density_diffrn    5.517
_cod_original_sg_symbol_H-M      'C m c a'
_cod_original_formula_sum        'Ni3 As2 O8'
_cod_database_code               9007685
_database_code_amcsd 0009847
Structural features of gamma-phase Bi2O3 and its place in the sillenite family
Radaev, S. F.; Simonov, V. I.; Kargin, Y. F.; Acta Crystallographica, Section B 48 (1992) 604–609; doi:10.1107/S0108768192003847

data_9007686
_publ_section_title
;Structural features of gamma-phase Bi2O3 and its place in the sillenite
 family
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              604
_journal_page_last               609
_journal_paper_doi               10.1107/S0108768192003847
_journal_volume                  48
_journal_year                    1992
_amcsd_formula_title             Bi2O3
_chemical_formula_structural     Bi2O3
_chemical_formula_sum            'Bi2 O3'
_space_group_IT_number           197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.2501
_cell_length_b                   10.2501
_cell_length_c                   10.2501
_cell_formula_units_Z            13
_cell_volume                     1076.922
_exptl_crystal_density_diffrn    9.196
_database_code_amcsd             0009859
_cod_database_code               9007686
_cod_duplicate_entry 2100844
X-ray study of the electron density in calcite, CaCO3
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Acta Crystallographica, Section B 49 (1993) 636–641; doi:10.1107/S0108768193002575

data_9007687
_publ_section_title
;
 X-ray study of the electron density in calcite, CaCO3
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              636
_journal_page_last               641
_journal_paper_doi               10.1107/S0108768193002575
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_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_length_a                   4.991
_cell_length_b                   4.991
_cell_length_c                   17.062
_cell_formula_units_Z            6
_cell_volume                     368.074
_exptl_crystal_density_diffrn    2.709
_cod_duplicate_entry             2100992
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9007687
The structure of aurichalcite, (Cu,Zn)5(OH)6(CO3)2, determined from a microcrystal
Harding, M. M.; Kariuki, B. M.; Cernik, R.; Cressey, G.; Acta Crystallographica, Section B 50 (1994) 673–676; doi:10.1107/S0108768194007470

data_9007688
_publ_section_title
;
 The structure of aurichalcite, (Cu,Zn)5(OH)6(CO3)2, determined from
 a microcrystal
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              673
_journal_page_last               676
_journal_paper_doi               10.1107/S0108768194007470
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C2 H6 Cu2 O12 Zn3'
_chemical_name_mineral           Aurichalcite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.04
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.82
_cell_length_b                   6.419
_cell_length_c                   5.29
_cell_volume                     460.594
_database_code_amcsd             0009883
_exptl_crystal_density_diffrn    3.932
_cod_duplicate_entry             2101233
_cod_original_formula_sum        'Cu2 Zn3 (O12 C2) H6'
_cod_database_code               9007688
Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica, Section B 51 (1995) 929–939; doi:10.1107/S0108768195006434

data_9007689
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1107/S0108768195006434
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_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_length_a                   4.988
_cell_length_b                   4.988
_cell_length_c                   17.068
_cell_formula_units_Z            6
_cell_volume                     367.761
_database_code_amcsd             0009890
_exptl_crystal_density_diffrn    2.712
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9007689
Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 Sample: Synchrotron data
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica, Section B 51 (1995) 929–939; doi:10.1107/S0108768195006434

data_9007690
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
 Sample: Synchrotron data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1107/S0108768195006434
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C Mn O3'
_chemical_name_mineral           Rhodochrosite
_space_group_IT_number           167
_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_length_a                   4.772
_cell_length_b                   4.772
_cell_length_c                   15.637
_cell_formula_units_Z            6
_cell_volume                     308.379
_database_code_amcsd             0009891
_exptl_crystal_density_diffrn    3.714
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Mn C O3'
_cod_database_code               9007690
Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 Sample: Mo Kalpha
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica, Section B 51 (1995) 929–939; doi:10.1107/S0108768195006434

data_9007691
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
 Sample: Mo Kalpha
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1107/S0108768195006434
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C Mn O3'
_chemical_name_mineral           Rhodochrosite
_space_group_IT_number           167
_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_length_a                   4.773
_cell_length_b                   4.773
_cell_length_c                   15.642
_cell_formula_units_Z            6
_cell_volume                     308.607
_exptl_crystal_density_diffrn    3.711
_cod_duplicate_entry             2101387
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Mn C O3'
_cod_database_code               9007691
Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica, Section B 51 (1995) 929–939; doi:10.1107/S0108768195006434

data_9007692
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1107/S0108768195006434
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C Mg O3'
_chemical_name_mineral           Magnesite
_space_group_IT_number           167
_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_length_a                   4.632
_cell_length_b                   4.632
_cell_length_c                   15.002
_cell_formula_units_Z            6
_cell_volume                     278.751
_database_code_amcsd             0009893
_exptl_crystal_density_diffrn    3.014
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Mg C O3'
_cod_database_code               9007692
Atomic displacement parameters for garnets: A lattice-dynamical evaluation Locality: Val Malenco, Italy
Pilati, T.; Demartin, F.; Gramaccioli, C. M.; Acta Crystallographica, Section B 52 (1996) 239–250; doi:10.1107/S0108768195010925

data_9007693
_publ_section_title
;
 Atomic displacement parameters for garnets: A lattice-dynamical evaluation
 Locality: Val Malenco, Italy
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              239
_journal_page_last               250
_journal_paper_doi               10.1107/S0108768195010925
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ca3 Fe2 O12 Si3'
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0643
_cell_length_b                   12.0643
_cell_length_c                   12.0643
_cell_formula_units_Z            8
_cell_volume                     1755.927
_exptl_crystal_density_diffrn    3.845
_cod_original_cell_volume        1755.926
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum        'Ca3 Fe2 Si3 O12'
_cod_database_code               9007693
_cod_duplicate_entry 2101484
Villamaninite, a case of noncubic pyrite-type structure Sample: 1 Note: anisoU's from ICSD
Marcos, C.; Paniagua, A.; Moreiras, D. B.; Garcia-Granda S; Diaz, M. R.; Acta Crystallographica, Section B 52 (1996) 899–904; doi:10.1107/S0108768196002996

data_9007694
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
 Sample: 1
 Note: anisoU's from ICSD
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1107/S0108768196002996
_journal_volume                  52
_journal_year                    1996
_chemical_compound_source        'Villamanin, Leon, Spain'
_chemical_formula_sum            'Co0.06 Cu0.68 Fe0.11 Ni0.15 S2'
_chemical_name_mineral           Villamaninite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.01
_cell_angle_gamma                90
_cell_length_a                   5.709
_cell_length_b                   5.707
_cell_length_c                   5.708
_cell_formula_units_Z            4
_cell_volume                     185.974
_database_code_amcsd             0009899
_exptl_crystal_density_diffrn    4.494
_cod_original_formula_sum        '(Cu.68 Ni.15 Co.06 Fe.11) S2'
_cod_database_code               9007694
Villamaninite, a case of noncubic pyrite-type structure Sample: 2 Note: anisoU's from ICSD
Marcos, C.; Paniagua, A.; Moreiras, D. B.; Garcia-Granda S; Diaz, M. R.; Acta Crystallographica, Section B 52 (1996) 899–904; doi:10.1107/S0108768196002996

data_9007695
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
 Sample: 2
 Note: anisoU's from ICSD
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1107/S0108768196002996
_journal_volume                  52
_journal_year                    1996
_chemical_compound_source        'Villamanin, Leon, Spain'
_chemical_formula_sum            'Co0.13 Cu0.53 Fe0.07 Ni0.27 S2'
_chemical_name_mineral           Villamaninite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.99
_cell_angle_gamma                90
_cell_length_a                   5.704
_cell_length_b                   5.703
_cell_length_c                   5.704
_cell_formula_units_Z            4
_cell_volume                     185.551
_database_code_amcsd             0009900
_exptl_crystal_density_diffrn    4.483
_cod_original_formula_sum        '(Cu.53 Ni.27 Co.13 Fe.07) S2'
_cod_database_code               9007695
Distribution and topology of the electron density in an aluminosilicate compound from high-resolution X-ray diffraction data: the case of scolecite Note: zeolite
Kuntzinger, S.; Ghermani, N. E.; Dusausoy, Y.; Lecomte, C.; Acta Crystallographica, Section B 54 (1998) 819–833; doi:10.1107/S0108768198003954

data_9007696
_publ_section_title
;
 Distribution and topology of the electron density in an aluminosilicate
 compound from high-resolution X-ray diffraction data: the case of scolecite
 Note: zeolite
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              819
_journal_page_last               833
_journal_paper_doi               10.1107/S0108768198003954
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_name_mineral           Scolecite
_symmetry_space_group_name_H-M   'F 1 d 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.611
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.489
_cell_length_b                   18.959
_cell_length_c                   6.519
_cell_volume                     2284.994
_exptl_crystal_density_diffrn    2.281
_cod_original_formula_sum        'Si3 Al2 O13 Ca H6'
_cod_database_code               9007696
_cod_duplicate_entry 2003123
Structure of Cu6PbO8 Note: these are model structure derived from quantum calculations This model appears to be the stable phase at ambient conditions
Winkler, B.; Chall, M.; Pickard, C. J.; Milman, V.; White, J.; Acta Crystallographica, Section B 56 (2000) 22–26; doi:10.1107/S0108768199011015

data_9007697
_publ_section_title
;
 Structure of Cu6PbO8
 Note: these are model structure derived from quantum calculations
 This model appears to be the stable phase at ambient conditions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              22
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768199011015
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu6 O8 Pb'
_chemical_name_mineral           Murdochite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.314
_cell_length_b                   9.314
_cell_length_c                   9.314
_cell_formula_units_Z            4
_cell_volume                     807.995
_database_code_amcsd             0009907
_exptl_crystal_density_diffrn    5.890
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Pb Cu6 O8'
_cod_database_code               9007697
Structure of Cu6PbO8 Note: these are model structure derived from quantum calculations This model appears to be the stable phase at high pressure
Winkler, B.; Chall, M.; Pickard, C. J.; Milman, V.; White, J.; Acta Crystallographica, Section B 56 (2000) 22–26; doi:10.1107/S0108768199011015

data_9007698
_publ_section_title
;
 Structure of Cu6PbO8
 Note: these are model structure derived from quantum calculations
 This model appears to be the stable phase at high pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              22
_journal_page_last               26
_journal_paper_doi               10.1107/S0108768199011015
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu6 O8 Pb'
_chemical_name_mineral           Murdochite
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.623
_cell_length_b                   8.623
_cell_length_c                   8.623
_cell_formula_units_Z            4
_cell_volume                     641.173
_database_code_amcsd             0009908
_exptl_crystal_density_diffrn    7.422
_cod_original_formula_sum        'Pb Cu6 O8'
_cod_database_code               9007698
_amcsd_formula_title             Cu6PbO8