LMucko/crystallography-open-database huggingface dataset:
The structure of gamma-bismuth molybdate, Bi2MoO6, by powder neutron diffraction Locality: synthetic
Teller, R. G.; Brazdil, J. F.; Grasselli, R. K.; Jorgensen, J. D.; Acta Crystallographica, Section C 40 (1984) 2001–2005; doi:10.1107/S0108270184010398

data_9011351
_publ_section_title
;The structure of gamma-bismuth molybdate, Bi2MoO6, by powder neutron
 diffraction Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2001
_journal_page_last               2005
_journal_paper_doi               10.1107/S0108270184010398
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi2 Mo O6'
_chemical_name_mineral           Koechlinite
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4822
_cell_length_b                   16.1986
_cell_length_c                   5.5091
_cell_formula_units_Z            4
_cell_volume                     489.230
_database_code_amcsd             0009999
_exptl_crystal_density_diffrn    8.280
_cod_database_code               9011351
Magnesium dichloride hexahydrate, MgCl2*6H2O, by neutron diffraction
Agron, P. A.; Busing, W. R.; Acta Crystallographica, Section C 41 (1985) 8–10; doi:10.1107/S0108270185002591

data_9011352
_publ_section_title
;
 Magnesium dichloride hexahydrate, MgCl2*6H2O, by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              8
_journal_page_last               10
_journal_paper_doi               10.1107/S0108270185002591
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl2 H12 Mg O6'
_chemical_name_mineral           Bischofite
_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                 93.758
_cell_angle_gamma                90
_cell_length_a                   9.8607
_cell_length_b                   7.1071
_cell_length_c                   6.0737
_cell_formula_units_Z            2
_cell_volume                     424.736
_database_code_amcsd             0010001
_exptl_crystal_density_diffrn    1.590
_cod_original_formula_sum        'Mg Cl2 O6 H12'
_cod_database_code               9011352
Structure of homilite, Ca2.00(Fe0.90Mn0.03)B2.00Si2.00O9.86(OH)0.14 Note: anisoB's form ICSD
Miyawaki, R.; Nakai, I.; Nagashima, K.; Acta Crystallographica, Section C 41 (1985) 13–15; doi:10.1107/S010827018500261X

data_9011353
_publ_section_title
;
 Structure of homilite, Ca2.00(Fe0.90Mn0.03)B2.00Si2.00O9.86(OH)0.14
 Note: anisoB's form ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1107/S010827018500261X
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        'Stoko, Brevig, Langesundfjord, Norway'
_chemical_formula_sum            'B2 Ca2 Fe0.9 H0.14 Mn0.03 O10 Si2'
_chemical_name_mineral           Homilite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.61
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.786
_cell_length_b                   7.621
_cell_length_c                   4.776
_cell_volume                     356.170
_database_code_amcsd             0010002
_exptl_crystal_density_diffrn    3.450
_cod_original_formula_sum        'Ca2 Fe.9 Mn.03 B2 Si2 O10 H.14'
_cod_database_code               9011353
Structure de la roubaultite, Cu2(UO2)3(CO3)2O2(OH)2(H2O)4 Note: anisoB's from ICSD
Ginderow, D.; Cesbron, F.; Acta Crystallographica, Section C 41 (1985) 654–657; doi:10.1107/S0108270185004991

data_9011354
_publ_section_title
;
 Structure de la roubaultite, Cu2(UO2)3(CO3)2O2(OH)2(H2O)4
 Note: anisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              654
_journal_page_last               657
_journal_paper_doi               10.1107/S0108270185004991
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        'Shinkolobwe, Province du Shaba, Zaire'
_chemical_formula_sum            'C2 H10 Cu2 O20 U3'
_chemical_name_mineral           Roubaultite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.16
_cell_angle_beta                 90.89
_cell_angle_gamma                93.48
_cell_length_a                   7.767
_cell_length_b                   6.924
_cell_length_c                   7.850
_cell_formula_units_Z            1
_cell_volume                     421.018
_database_code_amcsd             0010005
_exptl_crystal_density_diffrn    4.714
_cod_original_formula_sum        'Cu2 U3 C2 O20 H10'
_cod_database_code               9011354
The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the sodalite group
Hassan, I.; Peterson, R. C.; Grundy, H. D.; Acta Crystallographica, Section C 41 (1985) 827–832; doi:10.1107/S0108270185005662

data_9011355
_publ_section_title
;
 The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the
 sodalite group
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              827
_journal_page_last               832
_journal_paper_doi               10.1107/S0108270185005662
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        'Sary-Sang, Afghanistan'
_chemical_formula_sum            'Al2.97 Ca0.8 Mg0.36 Na3.12 O15.12 S Si3.03'
_chemical_name_mineral           Lazurite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.105
_cell_length_b                   9.105
_cell_length_c                   9.105
_cell_volume                     754.814
_database_code_amcsd             0010009
_exptl_crystal_density_diffrn    2.428
_cod_original_formula_sum        'Na3.12 Ca.8 Mg.36 Al2.97 Si3.03 O15.12 S'
_cod_database_code               9011355
The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the sodalite group
Hassan, I.; Peterson, R. C.; Grundy, H. D.; Acta Crystallographica, Section C 41 (1985) 827–832; doi:10.1107/S0108270185005662

data_9011356
_publ_section_title
;
 The structure of lazurite, ideally Na6Ca2(Al6Si6O24)S2, a member of the
 sodalite group
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              827
_journal_page_last               832
_journal_paper_doi               10.1107/S0108270185005662
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        'Baffin Island'
_chemical_formula_sum            'Al2.91 Ca0.6 Na3.48 O11.52 S Si3.09'
_chemical_name_mineral           Lazurite
_space_group_IT_number           218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.054
_cell_length_b                   9.054
_cell_length_c                   9.054
_cell_volume                     742.201
_database_code_amcsd             0010010
_exptl_crystal_density_diffrn    2.173
_cod_original_formula_sum        'Na3.48 Ca.6 Al2.91 Si3.09 O11.52 S'
_cod_database_code               9011356
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 120 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9011357
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 120 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb Te'
_chemical_name_mineral           Altaite
_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                   6.4384
_cell_length_b                   6.4384
_cell_length_c                   6.4384
_cell_formula_units_Z            4
_cell_volume                     266.891
_database_code_amcsd             0010040
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    8.332
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9011357
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 298 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9011358
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb Te'
_chemical_name_mineral           Altaite
_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                   6.4541
_cell_length_b                   6.4541
_cell_length_c                   6.4541
_cell_formula_units_Z            4
_cell_volume                     268.848
_database_code_amcsd             0010041
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    8.272
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9011358
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 120 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9011359
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 120 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb Se'
_chemical_name_mineral           Clausthalite
_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                   6.1054
_cell_length_b                   6.1054
_cell_length_c                   6.1054
_cell_formula_units_Z            4
_cell_volume                     227.584
_database_code_amcsd             0010047
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    8.352
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9011359
Temperature dependence of atomic thermal parameters of lead chalcogenides, PbS, PbSe and PbTe Locality: synthetic Sample: T = 298 K
Noda, Y.; Masumoto, K.; Ohba, S.; Saito, Y.; Toriumi, K.; Iwata, Y.; Shibuya, I.; Acta Crystallographica, Section C 43 (1987) 1443–1445; doi:10.1107/S0108270187091509

data_9011360
_publ_section_title
;Temperature dependence of atomic thermal parameters of lead chalcogenides,
 PbS, PbSe and PbTe Locality: synthetic Sample: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1443
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270187091509
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Pb Se'
_chemical_name_mineral           Clausthalite
_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                   6.1213
_cell_length_b                   6.1213
_cell_length_c                   6.1213
_cell_formula_units_Z            4
_cell_volume                     229.367
_database_code_amcsd             0010048
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    8.287
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9011360
Structure of hentschelite, CuFe2(PO4)2(OH)2, a new member of the lazulite group Locality: silicified barite vein, Reichenbach, Odenwald, Germany
Sieber, N. H. W.; Tillmanns, E.; Hofmeister, W.; Acta Crystallographica, Section C 43 (1987) 1855–1857; doi:10.1107/S0108270187089868

data_9011361
_publ_section_title
;Structure of hentschelite, CuFe2(PO4)2(OH)2, a new member of the lazulite
 group Locality: silicified barite vein, Reichenbach, Odenwald, Germany
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1855
_journal_page_last               1857
_journal_paper_doi               10.1107/S0108270187089868
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source
'silicified barite vein, Reichenbach, Odenwald, Germany'
_chemical_formula_sum            'Cu Fe2 H2 O10 P2'
_chemical_name_mineral           Hentschelite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.68
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.984
_cell_length_b                   7.786
_cell_length_c                   7.266
_cell_volume                     349.889
_database_code_amcsd             0010052
_exptl_crystal_density_diffrn    3.789
_cod_original_formula_sum        'Cu Fe2 P2 O10 H2'
_cod_database_code               9011361
Refinement of the structure of orthorhombic sulfur, alpha-S8 Locality: synthetic Sample: at T = 298 K Note: alpha phase
Rettig, S. J.; Trotter, J.; Acta Crystallographica, Section C 43 (1987) 2260–2262; doi:10.1107/S0108270187088152

data_9011362
_publ_section_title
;
 Refinement of the structure of orthorhombic sulfur, alpha-S8
 Locality: synthetic
 Sample: at T = 298 K
 Note: alpha phase
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2260
_journal_page_last               2262
_journal_paper_doi               10.1107/S0108270187088152
_journal_volume                  43
_journal_year                    1987
_chemical_formula_sum            S8
_chemical_name_mineral           Sulfur
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4646
_cell_length_b                   12.8660
_cell_length_c                   24.4860
_cell_formula_units_Z            16
_cell_volume                     3296.735
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.067
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               9011362
_database_code_amcsd 0010056
Refinement of the structure of orthorhombic sulfur, alpha-S8 Locality: synthetic Sample: at T = 298 K Note: alpha phase Note: coordinate positions of atoms correspond to high-angle refinements
Rettig, S. J.; Trotter, J.; Acta Crystallographica, Section C 43 (1987) 2260–2262; doi:10.1107/S0108270187088152

data_9011363
_publ_section_title
;
 Refinement of the structure of orthorhombic sulfur, alpha-S8
 Locality: synthetic
 Sample: at T = 298 K
 Note: alpha phase
 Note: coordinate positions of atoms correspond to high-angle refinements
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2260
_journal_page_last               2262
_journal_paper_doi               10.1107/S0108270187088152
_journal_volume                  43
_journal_year                    1987
_chemical_formula_sum            S8
_chemical_name_mineral           Sulfur
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4646
_cell_length_b                   12.8660
_cell_length_c                   24.4860
_cell_formula_units_Z            16
_cell_volume                     3296.735
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    2.067
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               9011363
_database_code_amcsd 0010057
Structure de l'uranophane alpha, Ca(UO2)2(SiO3OH)2*5H2O
Ginderow, D.; Acta Crystallographica, Section C 44 (1988) 421–424; doi:10.1107/S0108270187011491

data_9011364
_publ_section_title
;
 Structure de l'uranophane alpha, Ca(UO2)2(SiO3OH)2*5H2O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              421
_journal_page_last               424
_journal_paper_doi               10.1107/S0108270187011491
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        'Bois Noirs du Puy-de-Dome, France'
_chemical_formula_sum            'Ca H12 O17 Si2 U2'
_chemical_name_mineral           'Uranophane - alpha'
_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                 97.27
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.909
_cell_length_b                   7.002
_cell_length_c                   6.665
_cell_volume                     736.478
_database_code_amcsd             0010068
_exptl_crystal_density_diffrn    3.862
_cod_original_formula_sum        'Ca U2 Si2 O17 H12'
_cod_database_code               9011364
Refinement of the crystal structure of CoSO4*6H2O
Elerman, Y.; Acta Crystallographica, Section C 44 (1988) 599–601; doi:10.1107/S0108270187012447

data_9011365
_publ_section_title
;
 Refinement of the crystal structure of CoSO4*6H2O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              599
_journal_page_last               601
_journal_paper_doi               10.1107/S0108270187012447
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Co H12 O10 S'
_chemical_name_mineral           Moorhouseite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.42
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.022
_cell_length_b                   7.217
_cell_length_c                   24.224
_cell_volume                     1733.207
_database_code_amcsd             0010070
_exptl_crystal_density_diffrn    2.016
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
                                  miguel
;
_cod_original_formula_sum        'Co S O10 H12'
_cod_database_code               9011365
Polymorphism of nickel sulfate hexahydrate
Angel, R. J.; Finger, L. W.; Acta Crystallographica, Section C 44 (1988) 1869–1873; doi:10.1107/S0108270188006717

data_9011366
_publ_section_title
;
 Polymorphism of nickel sulfate hexahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1869
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270188006717
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H12 Ni O10 S'
_chemical_name_mineral           Retgersite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.780
_cell_length_b                   6.780
_cell_length_c                   18.2850
_cell_volume                     840.532
_database_code_amcsd             0010072
_exptl_crystal_density_diffrn    2.077
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
                                  miguel
;
_cod_original_formula_sum        'Ni S O10 H12'
_cod_database_code               9011366
Polymorphism of nickel sulfate hexahydrate
Angel, R. J.; Finger, L. W.; Acta Crystallographica, Section C 44 (1988) 1869–1873; doi:10.1107/S0108270188006717

data_9011367
_publ_section_title
;
 Polymorphism of nickel sulfate hexahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1869
_journal_page_last               1873
_journal_paper_doi               10.1107/S0108270188006717
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H12 Ni O10 S'
_chemical_name_mineral           Nickelhexahydrite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.38
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.880
_cell_length_b                   7.228
_cell_length_c                   24.1300
_cell_volume                     1704.789
_database_code_amcsd             0010073
_exptl_crystal_density_diffrn    2.048
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
                                  miguel
;
_cod_original_formula_sum        'Ni S O10 H12'
_cod_database_code               9011367