LMucko/crystallography-open-database huggingface dataset:
Electron density of garnets Z3Ga5O12; Z=Nd, Sm, Gd, Tb
Sawada, H.; Journal of Solid State Chemistry 132 (1997) 300–307; doi:10.1006/jssc.1997.7462

data_9013458
_publ_section_title
;
 Electron density of garnets Z3Ga5O12; Z=Nd, Sm, Gd, Tb
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1006/jssc.1997.7462
_journal_volume                  132
_journal_year                    1997
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ga5 Gd3 O12'
_chemical_name_common            'Gadolinium gallium garnet'
_chemical_name_mineral           'Gadolinium gallium garnet'
_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                   12.3829
_cell_length_b                   12.3829
_cell_length_c                   12.3829
_cell_formula_units_Z            8
_cell_volume                     1898.747
_database_code_amcsd             0013936
_exptl_crystal_density_diffrn    7.083
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum        'Gd3 Ga5 O12'
_cod_database_code               9013458
Uber wismutoxide. VI. Uber ein Wismut(III)-oxid mit hoherem sauerstoffgehalt (beta-modifikation)
Gattow, G.; Schutze, D.; Zeitschrift fur Anorganische und Allgemeine Chemie 328 (1964) 44–68; doi:10.1002/zaac.19643280106

data_9013459
_publ_section_title
;
 Uber wismutoxide. VI. Uber ein Wismut(III)-oxid mit hoherem
 sauerstoffgehalt (beta-modifikation)
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              44
_journal_page_last               68
_journal_paper_doi               10.1002/zaac.19643280106
_journal_volume                  328
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_structural     Bi4O7
_chemical_formula_sum            'Bi O1.75'
_space_group_crystal_system      tetragonal
_space_group_IT_number           117
_space_group_name_Hall           'P -4 -2ab (1/2*x+1/2*y,-1/2*x+1/2*y,z)'
_space_group_name_H-M_alt        'C -4 2 b'
_symmetry_space_group_name_H-M   'C -4 2 b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.50
_cell_length_b                   15.50
_cell_length_c                   5.64
_cell_formula_units_Z            16
_cell_volume                     1355.010
_database_code_amcsd             0015773
_exptl_crystal_density_diffrn    4.647
_cod_depositor_comments
;
 Adding the _space_group_symop_id data item that was accidentally left out in
 a previous revision.

 2018-07-17,
 Antanas Vaitkus

 Updating space group information.

 2018-06-13,
 Antanas Vaitkus
;
_cod_database_code               9013459
_amcsd_formula_title             Bi4O7
Crystal structure of the yavapaiite type compound NaFe[SeO4]2
Giester, G.; Mineralogy and Petrology 48 (1993) 227–233; doi:10.1007/BF01163100

data_9013460
_publ_section_title
;
 Crystal structure of the yavapaiite type compound NaFe[SeO4]2
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              227
_journal_page_last               233
_journal_paper_doi               10.1007/BF01163100
_journal_volume                  48
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaFe[SeO4]2
_chemical_formula_sum            'Fe Na O8 Se2'
_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                 92.44
_cell_angle_gamma                90
_cell_length_a                   8.231
_cell_length_b                   5.425
_cell_length_c                   7.176
_cell_formula_units_Z            2
_cell_volume                     320.141
_database_code_amcsd             0014635
_exptl_crystal_density_diffrn    3.784
_cod_original_formula_sum        'Na Fe Se2 O8'
_cod_database_code               9013460
_amcsd_formula_title             NaFe[SeO4]2
Friedrichbeckeite, K(_0.5Na0.5)2(Mg0.8Mn0.1Fe0.1)2(Be0.6Mg0.4)3[Si12O30], a new milarite-type mineral from the Bellerberg volcano, Eifel area, Germany
Lengauer, C. L.; Hrauda, N.; Kolitsch, U.; Krickl, R.; Tillmanns, E.; Mineralogy and Petrology 96 (2009) 221–232; doi:10.1007/s00710-009-0050-9

data_9013461
_publ_section_title
;
 Friedrichbeckeite, K(_0.5Na0.5)2(Mg0.8Mn0.1Fe0.1)2(Be0.6Mg0.4)3[Si12O30],
 a new milarite-type mineral from the Bellerberg volcano, Eifel area, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              221
_journal_page_last               232
_journal_paper_doi               10.1007/s00710-009-0050-9
_journal_volume                  96
_journal_year                    2009
_chemical_compound_source        'Bellerberg volcano, Eifel area, Germany'
_chemical_formula_sum
'Be1.821 K0.926 Mg2.793 Mn0.386 Na0.772 O30 Si12'
_chemical_name_mineral           Friedrichbeckeite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.970
_cell_length_b                   9.970
_cell_length_c                   14.130
_cell_volume                     1216.363
_database_code_amcsd             0014649
_exptl_crystal_density_diffrn    2.666
_cod_original_formula_sum        'K.926 Na.772 Mg2.793 Mn.386 Be1.821 Si12 O30'
_cod_database_code               9013461
Crystal structure of Cu3(AsO4)2
Poulsen, S. J.; Calvo, C.; Canadian Journal of Chemistry 46 (1968) 917–927; doi:10.1139/v68-153

data_9013462
_publ_section_title
;
 Crystal structure of Cu3(AsO4)2
;
_journal_name_full               'Canadian Journal of Chemistry'
_journal_page_first              917
_journal_page_last               927
_journal_paper_doi               10.1139/v68-153
_journal_volume                  46
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Cu3 O8'
_chemical_name_mineral           Lammerite-beta
_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                 92.04
_cell_angle_gamma                90
_cell_length_a                   6.327
_cell_length_b                   8.642
_cell_length_c                   11.313
_cell_formula_units_Z            4
_cell_volume                     618.179
_database_code_amcsd             0012148
_exptl_crystal_density_diffrn    5.034
_cod_original_formula_sum        'Cu3 As2 O8'
_cod_database_code               9013462
Precision determination of lattice constants Sample: at T = 25C Note: lattice parameter is average of four samples
Jette, E. R.; Foote, F.; Journal of Chemical Physics 3 (1935) 605–616; doi:10.1063/1.1749562

data_9013463
_publ_section_title
;
 Precision determination of lattice constants
 Sample: at T = 25C
 Note: lattice parameter is average of four samples
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              605
_journal_page_last               616
_journal_paper_doi               10.1063/1.1749562
_journal_volume                  3
_journal_year                    1935
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.8604
_cell_length_b                   2.8604
_cell_length_c                   2.8604
_cell_volume                     23.403
_database_code_amcsd             0012931
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    7.925
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               9013463
Precision determination of lattice constants Sample: at T = 25C Note: sample 1
Jette, E. R.; Foote, F.; Journal of Chemical Physics 3 (1935) 605–616; doi:10.1063/1.1749562

data_9013464
_publ_section_title
;
 Precision determination of lattice constants
 Sample: at T = 25C
 Note: sample 1
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              605
_journal_page_last               616
_journal_paper_doi               10.1063/1.1749562
_journal_volume                  3
_journal_year                    1935
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sb
_chemical_name_common            Antimony
_chemical_name_mineral           Antimony
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.2995
_cell_length_b                   4.2995
_cell_length_c                   11.2515
_cell_volume                     180.126
_database_code_amcsd             0012942
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.245
_cod_depositor_comments
;
 Added the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2021-04-22
;
_cod_database_code               9013464
The crystal structure of BaCa(CO3)2 (barytocalcite)
Dickens, B.; Bowen, J. S.; Journal of Research of the National Bureau of Standards - Physics and Chemistry  (1971) 197–203; doi:

data_9013465
_publ_section_title
;
 The crystal structure of BaCa(CO3)2 (barytocalcite)
;
_journal_name_full
;Journal of Research of the National Bureau of Standards - Physics and
 Chemistry
;
_journal_page_first              197
_journal_page_last               203
_journal_volume                  75A
_journal_year                    1971
_chemical_compound_source        'Cumberland, England'
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_name_mineral           Barytocalcite
_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                 106.05
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.092
_cell_length_b                   5.2344
_cell_length_c                   6.544
_cell_volume                     266.378
_database_code_amcsd             0013289
_exptl_crystal_density_diffrn    3.708
_cod_original_formula_sum        'Ba Ca C2 O6'
_cod_database_code               9013465
A mixed-valence solid-solution series: Crystal structures of phosphoferrite, Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
Moore, P. B.; Araki, T.; Inorganic Chemistry 15 (1976) 316–321; doi:10.1021/ic50156a015

data_9013466
_publ_section_title
;
 A mixed-valence solid-solution series: Crystal structures of phosphoferrite,
 Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              316
_journal_page_last               321
_journal_paper_doi               10.1021/ic50156a015
_journal_volume                  15
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H6 O11 P2'
_chemical_name_mineral           Phosphoferrite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.460
_cell_length_b                   10.024
_cell_length_c                   8.670
_cell_volume                     822.150
_database_code_amcsd             0012680
_exptl_crystal_density_diffrn    3.325
_cod_original_formula_sum        'Fe3 P2 O11 H6'
_cod_database_code               9013466
A mixed-valence solid-solution series: Crystal structures of phosphoferrite, Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2 Note: this sample was synthesized by heating phosphoferrite in air
Moore, P. B.; Araki, T.; Inorganic Chemistry 15 (1976) 316–321; doi:10.1021/ic50156a015

data_9013467
_publ_section_title
;
 A mixed-valence solid-solution series: Crystal structures of phosphoferrite,
 Fe3(H2O)3[PO4]2, and kryzhanovskite, Fe3(OH)3[PO4]2
 Note: this sample was synthesized by heating phosphoferrite in air
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              316
_journal_page_last               321
_journal_paper_doi               10.1021/ic50156a015
_journal_volume                  15
_journal_year                    1976
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe3 H3 O11 P2'
_chemical_name_mineral           Kryzhanovskite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.518
_cell_length_b                   9.749
_cell_length_c                   8.031
_cell_volume                     745.204
_database_code_amcsd             0012681
_exptl_crystal_density_diffrn    3.641
_cod_original_formula_sum        'Fe3 P2 O11 H3'
_cod_database_code               9013467
Crystal structure of tetrasulfur tetranitride (S4N4) at 120 K Note: T = 120 K
LeLucia, M. L.; Coppens, P.; Inorganic Chemistry 17 (1978) 2336–2338; doi:10.1021/ic50186a072

data_9013468
_publ_section_title
;
 Crystal structure of tetrasulfur tetranitride (S4N4) at 120 K
 Note: T = 120 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2336
_journal_page_last               2338
_journal_paper_doi               10.1021/ic50186a072
_journal_volume                  17
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_structural     S4N4
_chemical_formula_sum            'N S'
_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                 93.68
_cell_angle_gamma                90
_cell_length_a                   8.752
_cell_length_b                   7.084
_cell_length_c                   8.629
_cell_formula_units_Z            16
_cell_volume                     533.888
_database_code_amcsd             0012686
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    2.293
_cod_original_formula_sum        'S N'
_cod_database_code               9013468
_amcsd_formula_title             S4N4
Refinement of the crystal structure of dicalcium ferrite, Ca2Fe2O5
Berggren, J.; Acta Chemica Scandinavica 25 (1971) 3616–3624; doi:10.3891/acta.chem.scand.25-3616

data_9013469
_publ_section_title
;
 Refinement of the crystal structure of dicalcium ferrite, Ca2Fe2O5
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              3616
_journal_page_last               3624
_journal_paper_doi               10.3891/acta.chem.scand.25-3616
_journal_volume                  25
_journal_year                    1971
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_name_mineral           Srebrodolskite
_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                   5.4253
_cell_length_b                   14.7687
_cell_length_c                   5.5980
_cell_formula_units_Z            4
_cell_volume                     448.538
_database_code_amcsd             0011930
_exptl_crystal_density_diffrn    4.026
_cod_database_code               9013469
Crystal structure of monoclinic hafnia and comparison with monoclinic zirconia Locality: synthetic
Ruh, R.; Corfield, P. W. R.; Journal of the American Ceramic Society 53 (1970) 126–129; doi:10.1111/j.1151-2916.1970.tb12052.x

data_9013470
_publ_section_title
;Crystal structure of monoclinic hafnia and comparison with monoclinic
 zirconia Locality: synthetic
;
_journal_name_full               'Journal of the American Ceramic Society'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1111/j.1151-2916.1970.tb12052.x
_journal_volume                  53
_journal_year                    1970
_chemical_compound_source        Synthetic
_chemical_formula_structural     HfO2
_chemical_formula_sum            'Hf O2'
_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                 99.18
_cell_angle_gamma                90
_cell_length_a                   5.1156
_cell_length_b                   5.1722
_cell_length_c                   5.2948
_cell_formula_units_Z            4
_cell_volume                     138.300
_database_code_amcsd             0014063
_exptl_crystal_density_diffrn    10.109
_cod_database_code               9013470
_amcsd_formula_title             HfO2
Hydrothermal sythesis, crystal structure, thermal behaviour, IR and Raman spectroscopy of Na3Y(CO3)3*6H2O Locality: synthetic
Ben Ali, A.; Awaleh, M. O.; Leblanc, M.; Smiri, L. S.; Maisonneuve, V.; Houlbert, S.; Comptes Rendus Chimie 7 (2004) 661–668; doi:10.1016/j.crci.2004.03.007

data_9013471
_publ_section_title
;Hydrothermal sythesis, crystal structure, thermal behaviour, IR and Raman
 spectroscopy of Na3Y(CO3)3*6H2O Locality: synthetic
;
_journal_name_full               'Comptes Rendus Chimie'
_journal_page_first              661
_journal_page_last               668
_journal_paper_doi               10.1016/j.crci.2004.03.007
_journal_volume                  7
_journal_year                    2004
_chemical_formula_sum            'C3 H12 Na3 O15 Y'
_chemical_name_mineral           Lecoqite-(Y)
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.347
_cell_length_b                   11.347
_cell_length_c                   5.935
_cell_formula_units_Z            2
_cell_volume                     661.780
_exptl_crystal_density_diffrn    2.238
_cod_original_formula_sum        'Y Na3 C3 O15 H12'
_cod_database_code               9013471
The lattice expansion of iron Sample: at T = 513 K
Basinski, Z. S.; Hume-Rothery W; Sutton, A. L.; Proceedings of the Royal Society of London A 229 (1955) 459–467; doi:10.1098/rspa.1955.0102

data_9013472
_publ_section_title
;
 The lattice expansion of iron
 Sample: at T = 513 K
;
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              459
_journal_page_last               467
_journal_paper_doi               10.1098/rspa.1955.0102
_journal_volume                  229
_journal_year                    1955
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.869
_cell_length_b                   2.869
_cell_length_c                   2.869
_cell_formula_units_Z            2
_cell_volume                     23.615
_database_code_amcsd             0015335
_diffrn_ambient_temperature      513
_exptl_crystal_density_diffrn    7.854
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               9013472
The lattice expansion of iron Sample: at T = 623 K
Basinski, Z. S.; Hume-Rothery W; Sutton, A. L.; Proceedings of the Royal Society of London A 229 (1955) 459–467; doi:10.1098/rspa.1955.0102

data_9013473
_publ_section_title
;
 The lattice expansion of iron
 Sample: at T = 623 K
;
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              459
_journal_page_last               467
_journal_paper_doi               10.1098/rspa.1955.0102
_journal_volume                  229
_journal_year                    1955
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.873
_cell_length_b                   2.873
_cell_length_c                   2.873
_cell_formula_units_Z            2
_cell_volume                     23.714
_database_code_amcsd             0015336
_diffrn_ambient_temperature      623
_exptl_crystal_density_diffrn    7.821
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               9013473
The lattice expansion of iron Sample: at T = 722 K
Basinski, Z. S.; Hume-Rothery W; Sutton, A. L.; Proceedings of the Royal Society of London A 229 (1955) 459–467; doi:10.1098/rspa.1955.0102

data_9013474
_publ_section_title
;
 The lattice expansion of iron
 Sample: at T = 722 K
;
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              459
_journal_page_last               467
_journal_paper_doi               10.1098/rspa.1955.0102
_journal_volume                  229
_journal_year                    1955
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_common            Iron
_chemical_name_mineral           Iron
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.878
_cell_length_b                   2.878
_cell_length_c                   2.878
_cell_formula_units_Z            2
_cell_volume                     23.838
_database_code_amcsd             0015337
_diffrn_ambient_temperature      722
_exptl_crystal_density_diffrn    7.780
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               9013474