LMucko/crystallography-open-database huggingface dataset:
Structure of uranium (VI) oxide dihydrate UO3*2H2O; synthetic meta-schoepite (UO2)4O(OH)6*5H2O Sample: T = 150 K
Weller, M. T.; Light, M. E.; Gelbrich, T.; Acta Crystallographica, Section B 56 (2000) 577–583; doi:10.1107/S0108768199016559

data_9011298
_publ_section_title
;
 Structure of uranium (VI) oxide dihydrate UO3*2H2O; synthetic meta-schoepite
 (UO2)4O(OH)6*5H2O
 Sample: T = 150 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              577
_journal_page_last               583
_journal_paper_doi               10.1107/S0108768199016559
_journal_volume                  56
_journal_year                    2000
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H34 O40 U8'
_chemical_name_mineral           Metaschoepite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6861
_cell_length_b                   13.9799
_cell_length_c                   16.7063
_cell_volume                     3429.974
_database_code_amcsd             0009921
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    4.993
_cod_original_formula_sum        'U8 O40 H34'
_cod_database_code               9011298
Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 1
Gualtieri, A. F.; Acta Crystallographica, Section B 56 (2000) 584–593; doi:10.1107/S0108768100002032

data_9011299
_publ_section_title
;
 Study of NH4+ in the zeolite phillipsite by combined synchrotron powder
 diffraction and IR spectroscopy
 Sample: 1
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_compound_source        'Vallerano, Rome, Italy'
_chemical_formula_structural     Na.5(NH4)5Al6Si10O32*9H2O
_chemical_formula_sum            'Al3 H21.52 N2.38 Na0.26 O20.64 Si5'
_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                 125.123
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0507
_cell_length_b                   14.2016
_cell_length_c                   8.7281
_cell_volume                     1018.975
_database_code_amcsd             0009922
_exptl_crystal_density_diffrn    1.997
_cod_original_formula_sum        'Na.26 N2.38 (Al3 Si5) O20.64 H21.52'
_cod_database_code               9011299
_amcsd_formula_title             Na.5(NH4)5Al6Si10O32*9H2O
Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 2
Gualtieri, A. F.; Acta Crystallographica, Section B 56 (2000) 584–593; doi:10.1107/S0108768100002032

data_9011300
_publ_section_title
;
 Study of NH4+ in the zeolite phillipsite by combined synchrotron powder
 diffraction and IR spectroscopy
 Sample: 2
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_compound_source        'Perrier, Puy du Dome, France'
_chemical_formula_structural     Na.5(NH4)4Al4.4Si11.6O32*8H2O
_chemical_formula_sum            'Al2.2 H20.08 N2.02 Na0.2 O20.74 Si5.8'
_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                 125.024
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0122
_cell_length_b                   14.1943
_cell_length_c                   8.7284
_cell_volume                     1015.816
_database_code_amcsd             0009923
_exptl_crystal_density_diffrn    1.985
_cod_original_formula_sum        'N2.02 Na.2 (Al2.2 Si5.8) O20.74 H20.08'
_cod_database_code               9011300
_amcsd_formula_title             Na.5(NH4)4Al4.4Si11.6O32*8H2O
Study of NH4+ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy Sample: 3
Gualtieri, A. F.; Acta Crystallographica, Section B 56 (2000) 584–593; doi:10.1107/S0108768100002032

data_9011301
_publ_section_title
;
 Study of NH4+ in the zeolite phillipsite by combined synchrotron powder
 diffraction and IR spectroscopy
 Sample: 3
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_compound_source        'Monte Lungo, M. Berici, Vicenza, Italy'
_chemical_formula_structural     Na.4(NH4)3.4Al3.8Si12.2O32*10H2O
_chemical_formula_sum            'Al1.9 H18.8 N1.7 Na0.2 O21.18 Si6.1'
_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                 124.990
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9596
_cell_length_b                   14.2015
_cell_length_c                   8.7051
_cell_volume                     1008.713
_database_code_amcsd             0009924
_exptl_crystal_density_diffrn    2.004
_cod_original_formula_sum        'N1.7 Na.2 (Al1.9 Si6.1) O21.18 H18.8'
_cod_database_code               9011301
_amcsd_formula_title             Na.4(NH4)3.4Al3.8Si12.2O32*10H2O
Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling
Milman, V.; Acta Crystallographica, Section B 58 (2002) 437–447; doi:10.1107/S0108768102003269

data_9011302
_publ_section_title
;
 Klockmannite, CuSe: structure, properties and phase stability from ab initio
 modeling
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              437
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768102003269
_journal_volume                  58
_journal_year                    2002
_chemical_compound_source        'hypothetical structure calculated using DFT'
_chemical_formula_sum            'Cu Se2'
_chemical_name_mineral           Krutaite
_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                   6.119
_cell_length_b                   6.119
_cell_length_c                   6.119
_cell_formula_units_Z            4
_cell_volume                     229.109
_database_code_amcsd             0009925
_exptl_crystal_density_diffrn    6.421
_cod_original_sg_symbol_H-M      'P a 3'
_cod_struct_determination_method theoretical
_cod_database_code               9011302
Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling
Milman, V.; Acta Crystallographica, Section B 58 (2002) 437–447; doi:10.1107/S0108768102003269

data_9011303
_publ_section_title
;
 Klockmannite, CuSe: structure, properties and phase stability from ab initio
 modeling
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              437
_journal_page_last               447
_journal_paper_doi               10.1107/S0108768102003269
_journal_volume                  58
_journal_year                    2002
_chemical_compound_source        'hypothetical structure calculated using DFT'
_chemical_formula_sum            'Cu3 Se2'
_chemical_name_mineral           Umangite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.308
_cell_length_b                   6.308
_cell_length_c                   4.350
_cell_formula_units_Z            2
_cell_volume                     173.090
_database_code_amcsd             0009926
_exptl_crystal_density_diffrn    6.688
_cod_struct_determination_method theoretical
_cod_database_code               9011303
Sodium carbonate revisited Sample: Gamma phase, T = 295 K
Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.; Acta Crystallographica, Section B 59 (2003) 337–352; doi:10.1107/S0108768103009017

data_9011304
_publ_section_title
;
 Sodium carbonate revisited
 Sample: Gamma phase, T = 295 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              337
_journal_page_last               352
_journal_paper_doi               10.1107/S0108768103009017
_journal_volume                  59
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Na2 O3'
_chemical_name_mineral           Natrite
_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                 101.35
_cell_angle_gamma                90
_cell_length_a                   8.920
_cell_length_b                   5.245
_cell_length_c                   6.050
_cell_formula_units_Z            4
_cell_volume                     277.516
_database_code_amcsd             0009928
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.537
_cod_original_formula_sum        'Na2 C O3'
_cod_database_code               9011304
Sodium carbonate revisited Sample: Delta phase, T = 110 K
Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.; Acta Crystallographica, Section B 59 (2003) 337–352; doi:10.1107/S0108768103009017

data_9011305
_publ_section_title
;
 Sodium carbonate revisited
 Sample: Delta phase, T = 110 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              337
_journal_page_last               352
_journal_paper_doi               10.1107/S0108768103009017
_journal_volume                  59
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Na2 O3'
_chemical_name_mineral           Natrite
_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                 101.87
_cell_angle_gamma                90
_cell_length_a                   8.898
_cell_length_b                   5.237
_cell_length_c                   5.996
_cell_formula_units_Z            4
_cell_volume                     273.432
_database_code_amcsd             0009929
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    2.575
_cod_original_formula_sum        'Na2 C O3'
_cod_database_code               9011305
Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 15 K
Bindi, L.; Evain, M.; Menchetti, S.; Acta Crystallographica, Section B 62 (2006) 212–219; doi:10.1107/S010876810600108X

data_9011308
_publ_section_title
;
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 15 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/S010876810600108X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Clara mine, Black Forest, Germany'
_chemical_formula_sum            'Ag12.226 As1.192 Cu3.772 S11 Sb0.808'
_chemical_name_mineral           Pearceite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3890
_cell_length_b                   7.3890
_cell_length_c                   11.816
_cell_formula_units_Z            1
_cell_volume                     558.692
_database_code_amcsd             0009933
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    6.238
_cod_original_formula_sum        '(As1.192 Sb.808) Ag12.226 Cu3.772 S11'
_cod_database_code               9011308
Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 120 K
Bindi, L.; Evain, M.; Menchetti, S.; Acta Crystallographica, Section B 62 (2006) 212–219; doi:10.1107/S010876810600108X

data_9011309
_publ_section_title
;
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 120 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/S010876810600108X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Clara mine, Black Forest, Germany'
_chemical_formula_sum            'Ag13.646 As1.179 Cu2.966 S11 Sb0.821'
_chemical_name_mineral           Pearceite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3721
_cell_length_b                   7.3721
_cell_length_c                   11.8104
_cell_formula_units_Z            1
_cell_volume                     555.876
_database_code_amcsd             0009934
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    6.576
_cod_original_formula_sum        '(As1.179 Sb.821) Ag13.646 Cu2.966 S11'
_cod_database_code               9011309
Temperature dependence of the silver distribution in the crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11 Sample: T = 300 K
Bindi, L.; Evain, M.; Menchetti, S.; Acta Crystallographica, Section B 62 (2006) 212–219; doi:10.1107/S010876810600108X

data_9011310
_publ_section_title
;
 Temperature dependence of the silver distribution in the
 crystal structure of natural pearcite, (Ag,Cu)16(As,Sb)2S11
 Sample: T = 300 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              212
_journal_page_last               219
_journal_paper_doi               10.1107/S010876810600108X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Clara mine, Black Forest, Germany'
_chemical_formula_sum            'Ag13.032 As1.18 Cu2.968 S11 Sb0.82'
_chemical_name_mineral           Pearceite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3876
_cell_length_b                   7.3876
_cell_length_c                   11.8882
_cell_formula_units_Z            1
_cell_volume                     561.893
_database_code_amcsd             0009935
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    6.310
_cod_original_formula_sum        '(As1.18 Sb.82) Ag13.032 Cu2.968 S11'
_cod_database_code               9011310
Na2Si3O7: an incommensurate structure with crenel-type modulation functions, refined from a twinned crystal
Kruger, H.; Kahlenberg, V.; Friese, K.; Acta Crystallographica, Section B 62 (2006) 440–446; doi:10.1107/S010876810600663X

data_9011311
_publ_section_title
;
 Na2Si3O7: an incommensurate structure with crenel-type modulation functions,
 refined from a twinned crystal
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              440
_journal_page_last               446
_journal_paper_doi               10.1107/S010876810600663X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_structural     Na2Si3O7
_chemical_formula_sum            'Na O3.5 Si1.5'
_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                 90.26
_cell_angle_gamma                90
_cell_length_a                   20.416
_cell_length_b                   6.4987
_cell_length_c                   4.9294
_cell_formula_units_Z            8
_cell_volume                     654.014
_database_code_amcsd             0009936
_exptl_crystal_density_diffrn    2.460
_cod_original_formula_sum        'Na Si1.5 O3.5'
_cod_database_code               9011311
_amcsd_formula_title             Na2Si3O7
Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 100 K Sample: polytype 222
Evain, M.; Bindi, L.; Menchetti, S.; Acta Crystallographica, Section B 62 (2006) 447–456; doi:10.1107/S010876810600975X

data_9011312
_publ_section_title
;
 Structural compexity in minerals: twinning, polytypism and disorder
 in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11
 Sample: T = 100 K
 Sample: polytype 222
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              447
_journal_page_last               456
_journal_paper_doi               10.1107/S010876810600975X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Hidalgo, Mexico'
_chemical_formula_sum            'Ag29.629 Cu2.371 S22 Sb4'
_chemical_name_mineral           Polybasite
_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                 90.0
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.188
_cell_length_b                   15.1199
_cell_length_c                   23.784
_cell_volume                     9417.511
_database_code_amcsd             0009937
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    6.403
_cod_original_formula_sum        'Sb4 Ag29.629 Cu2.371 S22'
_cod_database_code               9011312
Structural compexity in minerals: twinning, polytypism and disorder in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11 Sample: T = 120 K Sample: polytype 221
Evain, M.; Bindi, L.; Menchetti, S.; Acta Crystallographica, Section B 62 (2006) 447–456; doi:10.1107/S010876810600975X

data_9011313
_publ_section_title
;
 Structural compexity in minerals: twinning, polytypism and disorder
 in the crystal structure of polybasite, (Ag,Cu)16(Sb,As)2S11
 Sample: T = 120 K
 Sample: polytype 221
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              447
_journal_page_last               456
_journal_paper_doi               10.1107/S010876810600975X
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        'Hidalgo, Mexico'
_chemical_formula_sum            'Ag29.04 Cu2.96 S22 Sb4'
_chemical_name_mineral           Polybasite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.0954
_cell_length_b                   15.0954
_cell_length_c                   11.8825
_cell_volume                     2344.918
_database_code_amcsd             0009938
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    6.392
_cod_original_formula_sum        'Sb4 Ag29.04 Cu2.96 S22'
_cod_database_code               9011313
Classification of stacking faults and their stepwise elemination during the disorder -> order transformation of nickel hydroxide
Ramesh, T. N.; Kamath, P. V.; Shivakumara, C.; Acta Crystallographica, Section B 62 (2006) 530–536; doi:10.1107/S0108768106013188

data_9011314
_publ_section_title
;
 Classification of stacking faults and their stepwise elemination during the
 disorder -> order transformation of nickel hydroxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              530
_journal_page_last               536
_journal_paper_doi               10.1107/S0108768106013188
_journal_volume                  62
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O2'
_chemical_name_mineral           Theophrastite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.12
_cell_length_b                   3.12
_cell_length_c                   4.61
_cell_volume                     38.863
_database_code_amcsd             0009939
_exptl_crystal_density_diffrn    3.961
_cod_original_formula_sum        'Ni (O2 H2)'
_cod_database_code               9011314
Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution crystals
Jia, Z. H.; Schaper, A. K.; Massa, W.; Treutmann, W.; Rager, H.; Acta Crystallographica, Section B 62 (2006) 547–555; doi:10.1107/S0108768106016612

data_9011315
_publ_section_title
;
 Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution
 crystals
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              547
_journal_page_last               555
_journal_paper_doi               10.1107/S0108768106016612
_journal_volume                  62
_journal_year                    2006
_chemical_formula_structural     Ca2Co.9Zn.1Si2O7
_chemical_formula_sum            'Ca2 Co0.9 O7 Si2 Zn0.1'
_space_group_IT_number           81
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   23.5180
_cell_length_b                   23.5180
_cell_length_c                   5.0263
_cell_formula_units_Z            18
_cell_volume                     2780.028
_database_code_amcsd             0009940
_exptl_crystal_density_diffrn    3.310
_cod_original_formula_sum        'Ca2 (Co.9 Zn.1) Si2 O7'
_cod_database_code               9011315