LMucko/crystallography-open-database huggingface dataset:
Bonding deformation and superposition effects in the electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O Sample: X-ray refinement
McIntyre, G. J.; Ptasiewicz-Bak H; Olovsson, I.; Acta Crystallographica, Section B 46 (1990) 27–39; doi:10.1107/S0108768189010840

data_9011265
_publ_section_title
;
 Bonding deformation and superposition effects in the
 electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
 Sample: X-ray refinement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              27
_journal_page_last               39
_journal_paper_doi               10.1107/S0108768189010840
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     Ni(SO4)*6H2O
_chemical_formula_sum            'H12 Ni O10 S'
_chemical_name_mineral           Retgersite
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7803
_cell_length_b                   6.7803
_cell_length_c                   18.288
_cell_volume                     840.744
_database_code_amcsd             0009838
_exptl_crystal_density_diffrn    1.981
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
       Water oxygen renamed so they are recognized as oxygens
                                  miguel
;
_cod_original_cell_volume        840.745
_cod_original_formula_sum        'Ni S O10'
_cod_database_code               9011265
High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5 Note: anisotropic thermal parameters obtained from ICSD
van Koningsveld, H.; Acta Crystallographica, Section B 46 (1990) 731–735; doi:10.1107/S0108768190007522

data_9011266
_publ_section_title
;
 High-temperature (350 K) orthorhombic framework structure of zeolite H-ZSM-5
 Note: anisotropic thermal parameters obtained from ICSD
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              731
_journal_page_last               735
_journal_paper_doi               10.1107/S0108768190007522
_journal_volume                  46
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_structural     Na3Ca4Si85Al11O192*60(H2O)
_chemical_formula_sum            'Ca4 H120 Na3 O252 Si85'
_chemical_name_mineral           Mutinaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.078
_cell_length_b                   19.894
_cell_length_c                   13.372
_cell_formula_units_Z            1
_cell_volume                     5341.201
_database_code_amcsd             0009842
_exptl_crystal_density_diffrn    1.793
_cod_original_formula_sum        'Si O2'
_cod_database_code               9011266
Oriental disorder in phenanthrene. Structure determination at 248, 295, 339 and 344 K Locality: synthetic
Petricek, V.; Cisarova, I.; Hummel, L.; Kroupa, J.; Brezina, B.; Acta Crystallographica, Section B 46 (1990) 830–832; doi:10.1107/S0108768190007510

data_9011267
_publ_section_title
;
 Oriental disorder in phenanthrene. Structure determination at 248, 295, 339
 and 344 K
 Locality: synthetic
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              830
_journal_page_last               832
_journal_paper_doi               10.1107/S0108768190007510
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'C14 H10'
_chemical_name_mineral           Ravatite
_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                 97.96
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.441
_cell_length_b                   6.140
_cell_length_c                   9.438
_cell_volume                     484.437
_exptl_crystal_density_diffrn    1.153
_cod_database_code               9011267
Atomic structure and crystal chemistry of sillenites: Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33 Note: anisoB's from ICSD
Radaev, S. F.; Muradyan, L. A.; Simonov, V. I.; Acta Crystallographica, Section B 47 (1991) 1–6; doi:10.1107/S0108768190007492

data_9011268
_publ_section_title
;
 Atomic structure and crystal chemistry of sillenites:
 Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33
 Note: anisoB's from ICSD
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1107/S0108768190007492
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi12.5 Fe0.5 O19.48'
_chemical_name_mineral           Sillenite
_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                   10.184
_cell_length_b                   10.184
_cell_length_c                   10.184
_cell_formula_units_Z            2
_cell_volume                     1056.222
_database_code_amcsd             0009844
_exptl_crystal_density_diffrn    9.281
_cod_original_formula_sum        'Bi12.5 Fe.5 O19.48'
_cod_database_code               9011268
Atomic structure and crystal chemistry of sillenites: Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33 Note: anisoB's from ICSD Note: z(Bi) corrected
Radaev, S. F.; Muradyan, L. A.; Simonov, V. I.; Acta Crystallographica, Section B 47 (1991) 1–6; doi:10.1107/S0108768190007492

data_9011269
_publ_section_title
;
 Atomic structure and crystal chemistry of sillenites:
 Bi12(Bi3+0.50Fe3+0.50)O19.50 and Bi12(Bi3+0.50Fe3+0.50)O19.33
 Note: anisoB's from ICSD
 Note: z(Bi) corrected
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1107/S0108768190007492
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Bi12.672 O19.32 Zn0.33'
_chemical_name_mineral           Sillenite
_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                   10.207
_cell_length_b                   10.207
_cell_length_c                   10.207
_cell_formula_units_Z            2
_cell_volume                     1063.394
_database_code_amcsd             0009845
_exptl_crystal_density_diffrn    9.303
_cod_original_formula_sum        'Bi12.672 Zn.33 O19.32'
_cod_database_code               9011269
Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Sample: y = 0 Note: anisoB's from ICSD
Edstrom, K.; Thomas, J. O.; Farrington, G. C.; Acta Crystallographica, Section B 47 (1991) 635–643; doi:10.1107/S0108768191003075

data_9011270
_publ_section_title
;Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+
 beta-alumina Locality: synthetic Sample: y = 0 Note: anisoB's from ICSD
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              635
_journal_page_last               643
_journal_paper_doi               10.1107/S0108768191003075
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al11 Na1.221 O17.111'
_chemical_name_mineral           Diaoyudaoite
_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_length_a                   5.5929
_cell_length_b                   5.5929
_cell_length_c                   22.526
_cell_formula_units_Z            2
_cell_volume                     610.223
_database_code_amcsd             0009848
_exptl_crystal_density_diffrn    3.258
_cod_original_formula_sum        'Na1.221 Al11 O17.111'
_cod_database_code               9011270
Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Sample: y = .21 Note: anisoB's from ICSD
Edstrom, K.; Thomas, J. O.; Farrington, G. C.; Acta Crystallographica, Section B 47 (1991) 635–643; doi:10.1107/S0108768191003075

data_9011271
_publ_section_title
;Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+
 beta-alumina Locality: synthetic Sample: y = .21 Note: anisoB's from ICSD
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              635
_journal_page_last               643
_journal_paper_doi               10.1107/S0108768191003075
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al11 Cd0.105 Na1.008 O17.111'
_chemical_name_mineral           Diaoyudaoite
_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_length_a                   5.5921
_cell_length_b                   5.5921
_cell_length_c                   22.526
_cell_formula_units_Z            2
_cell_volume                     610.049
_database_code_amcsd             0009849
_exptl_crystal_density_diffrn    3.297
_cod_original_formula_sum        'Na1.008 Cd.105 Al11 O17.111'
_cod_database_code               9011271
Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Locality: synthetic Note: anisoB's from ICSD Sample: y = .45
Edstrom, K.; Thomas, J. O.; Farrington, G. C.; Acta Crystallographica, Section B 47 (1991) 635–643; doi:10.1107/S0108768191003075

data_9011272
_publ_section_title
;Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+
 beta-alumina Locality: synthetic Note: anisoB's from ICSD Sample: y = .45
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              635
_journal_page_last               643
_journal_paper_doi               10.1107/S0108768191003075
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al11 Cd0.222 Na0.774 O17.111'
_chemical_name_mineral           Diaoyudaoite
_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_length_a                   5.5906
_cell_length_b                   5.5906
_cell_length_c                   22.519
_cell_formula_units_Z            2
_cell_volume                     609.532
_database_code_amcsd             0009850
_exptl_crystal_density_diffrn    3.342
_cod_original_formula_sum        'Na.774 Cd.222 Al11 O17.111'
_cod_database_code               9011272
Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+ beta-alumina Note: anisoB's from ICSD Sample: y = 1.22
Edstrom, K.; Thomas, J. O.; Farrington, G. C.; Acta Crystallographica, Section B 47 (1991) 635–643; doi:10.1107/S0108768191003075

data_9011273
_publ_section_title
;Structural aspects of the Na+ -> Cd2+ ion-exchange process in Na+
 beta-alumina Note: anisoB's from ICSD Sample: y = 1.22
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              635
_journal_page_last               643
_journal_paper_doi               10.1107/S0108768191003075
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     Cd.61Al11O17.11
_chemical_formula_sum            'Al11 Cd0.615 O17.111'
_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_length_a                   5.5869
_cell_length_b                   5.5869
_cell_length_c                   22.370
_cell_formula_units_Z            2
_cell_volume                     604.698
_database_code_amcsd             0009851
_exptl_crystal_density_diffrn    3.513
_cod_original_formula_sum        'Cd.615 Al11 O17.111'
_cod_database_code               9011273
_amcsd_formula_title             Cd.61Al11O17.11
The electron-density distribution in KTiOPO4
Hansen, N. K.; Protas, J.; Marnier, G.; Acta Crystallographica, Section B 47 (1991) 660–672; doi:10.1107/S0108768191004135

data_9011274
_publ_section_title
;
 The electron-density distribution in KTiOPO4
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              660
_journal_page_last               672
_journal_paper_doi               10.1107/S0108768191004135
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     KTiOPO4
_chemical_formula_sum            'K O5 P Ti'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8209
_cell_length_b                   6.4052
_cell_length_c                   10.5932
_cell_volume                     869.918
_database_code_amcsd             0009854
_exptl_crystal_density_diffrn    3.023
_cod_original_formula_sum        'K Ti P O5'
_cod_database_code               9011274
_amcsd_formula_title             KTiOPO4
A low-temperature structural phase transformation in CuAgS Sample: T = 298 K
Baker, C. L.; Lincoln, F. J.; Johnson, A. W. S.; Acta Crystallographica, Section B 47 (1991) 891–899; doi:10.1107/S0108768191008340

data_9011275
_publ_section_title
;
 A low-temperature structural phase transformation in CuAgS
 Sample: T = 298 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              891
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768191008340
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        'Gowganda, Ontario, Canada'
_chemical_formula_sum            'Ag Cu S'
_chemical_name_mineral           Stromeyerite
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.059
_cell_length_b                   6.617
_cell_length_c                   7.967
_cell_formula_units_Z            4
_cell_volume                     213.981
_database_code_amcsd             0009855
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    6.316
_cod_original_formula_sum        'Cu Ag S'
_cod_database_code               9011275
A low-temperature structural phase transformation in CuAgS Sample: T = 120 K Note: dimorphic with stromeyerite
Baker, C. L.; Lincoln, F. J.; Johnson, A. W. S.; Acta Crystallographica, Section B 47 (1991) 891–899; doi:10.1107/S0108768191008340

data_9011276
_publ_section_title
;
 A low-temperature structural phase transformation in CuAgS
 Sample: T = 120 K
 Note: dimorphic with stromeyerite
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              891
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768191008340
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        'Gowganda, Ontario, Canada'
_chemical_formula_structural     CuAgS
_chemical_formula_sum            'Ag Cu S'
_chemical_name_mineral           Stromeyerite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.0470
_cell_length_b                   6.5920
_cell_length_c                   7.9300
_cell_formula_units_Z            4
_cell_volume                     211.555
_database_code_amcsd             0009856
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    6.389
_cod_original_formula_sum        'Cu Ag S'
_cod_database_code               9011276
A low-temperature structural phase transformation in CuAgS Sample: T = 13 K Note: dimorphic with stromeyerite
Baker, C. L.; Lincoln, F. J.; Johnson, A. W. S.; Acta Crystallographica, Section B 47 (1991) 891–899; doi:10.1107/S0108768191008340

data_9011277
_publ_section_title
;
 A low-temperature structural phase transformation in CuAgS
 Sample: T = 13 K
 Note: dimorphic with stromeyerite
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              891
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768191008340
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        'Gowganda, Ontario, Canada'
_chemical_formula_structural     CuAgS
_chemical_formula_sum            'Ag Cu S'
_chemical_name_mineral           Stromeyerite
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.0431
_cell_length_b                   6.5910
_cell_length_c                   7.9149
_cell_formula_units_Z            4
_cell_volume                     210.917
_database_code_amcsd             0009857
_diffrn_ambient_temperature      13
_exptl_crystal_density_diffrn    6.408
_cod_original_formula_sum        'Cu Ag S'
_cod_database_code               9011277
High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 0.0001 GPa
Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.; Acta Crystallographica, Section B 49 (1993) 6–11; doi:10.1107/S0108768192007286

data_9011278
_publ_section_title
;
 High-pressure single-crystal structure study on calaverite, AuTe2
 Sample: P = 0.0001 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              6
_journal_page_last               11
_journal_paper_doi               10.1107/S0108768192007286
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Au Te2'
_chemical_name_mineral           Calaverite
_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                 89.96
_cell_angle_gamma                90
_cell_length_a                   7.189
_cell_length_b                   4.407
_cell_length_c                   5.069
_cell_formula_units_Z            2
_cell_volume                     160.596
_database_code_amcsd             0009860
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    9.351
_cod_database_code               9011278
High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = <0.5 GPa
Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.; Acta Crystallographica, Section B 49 (1993) 6–11; doi:10.1107/S0108768192007286

data_9011279
_publ_section_title
;
 High-pressure single-crystal structure study on calaverite, AuTe2
 Sample: P = <0.5 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              6
_journal_page_last               11
_journal_paper_doi               10.1107/S0108768192007286
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Au Te2'
_chemical_name_mineral           Calaverite
_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                 89.96
_cell_angle_gamma                90
_cell_length_a                   7.189
_cell_length_b                   4.407
_cell_length_c                   5.069
_cell_formula_units_Z            2
_cell_volume                     160.596
_database_code_amcsd             0009861
_exptl_crystal_density_diffrn    9.351
_cod_database_code               9011279
High-pressure single-crystal structure study on calaverite, AuTe2 Sample: P = 0.41 GPa
Reithmayer, K.; Steurer, W.; Schulz, H.; de Boer, J. L.; Acta Crystallographica, Section B 49 (1993) 6–11; doi:10.1107/S0108768192007286

data_9011280
_publ_section_title
;
 High-pressure single-crystal structure study on calaverite, AuTe2
 Sample: P = 0.41 GPa
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              6
_journal_page_last               11
_journal_paper_doi               10.1107/S0108768192007286
_journal_volume                  49
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Au Te2'
_chemical_name_mineral           Calaverite
_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                 90.04
_cell_angle_gamma                90
_cell_length_a                   7.171
_cell_length_b                   4.385
_cell_length_c                   5.064
_cell_formula_units_Z            2
_cell_volume                     159.237
_database_code_amcsd             0009862
_diffrn_ambient_pressure         4.1e+05
_exptl_crystal_density_diffrn    9.430
_cod_database_code               9011280