LMucko/crystallography-open-database huggingface dataset:
Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 300 K
Ye, Y.; Smyth, J. R.; Boni, P.; American Mineralogist 97 (2012) 707–712; doi:10.2138/am.2012.3923

data_9015425
_publ_section_title
;
 Crystal structure and thermal expansion of aragonite-group carbonates
 by single-crystal X-ray diffraction
 Note: T = 300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              707
_journal_page_last               712
_journal_paper_doi               10.2138/am.2012.3923
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'natural, unknown locality'
_chemical_formula_sum            'C Ca0.997 O3 Sr0.003'
_chemical_name_mineral           Aragonite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9596
_cell_length_b                   7.9644
_cell_length_c                   5.7416
_cell_formula_units_Z            4
_cell_volume                     226.795
_database_code_amcsd             0018860
_exptl_crystal_density_diffrn    2.935
_cod_original_formula_sum        '(Ca.997 Sr.003) C O3'
_cod_database_code               9015425
Crystal structure of lavenite
Simonov, V. I.; Belov, N. V.; Doklady Akademii Nauk SSSR 130 (1960) 1333–1336; doi:

data_9015426
_publ_section_title
;
 Crystal structure of lavenite
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1333
_journal_page_last               1336
_journal_volume                  130
_journal_year                    1960
_chemical_compound_source
'the Lovozero alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ca0.99 F Fe0.31 Mn0.33 Na1.25 Nb0.09 O8 Si2 Ti0.26 Zr0.73'
_chemical_name_mineral           Lavenite
_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                 108.20
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.540
_cell_length_b                   9.90
_cell_length_c                   7.14
_cell_volume                     707.758
_database_code_amcsd             0018913
_exptl_crystal_density_diffrn    3.702
_cod_original_formula_sum
'Na1.25 Ca.99 Mn.33 Fe.31 Nb.09 Zr.73 Ti.26 Si2 O8 F'
_cod_database_code               9015426
Kerimasite, Ca3Zr2(Fe3+2Si)O12, a new garnet from carbonatites of Kerimasi volcano and surrounding explosion craters, northern Tanzania
Zaitsev, A. N.; Williams, C. T.; Britvin, S. N.; Kuznetsova, I. V.; Spratt, J.; Petrov, S. V.; Keller, J.; Mineralogical Magazine 74 (2010) 803–820; doi:10.1180/minmag.2010.074.5.803

data_9015427
_publ_section_title
;
 Kerimasite, Ca3Zr2(Fe3+2Si)O12, a new garnet from carbonatites of Kerimasi volcano
 and surrounding explosion craters, northern Tanzania
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              803
_journal_page_last               820
_journal_paper_doi               10.1180/minmag.2010.074.5.803
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Kerimasi volcano, Tanzania'
_chemical_formula_sum
'Al0.84 Ca2.88 Fe1.32 La0.09 Mg0.1 Mn0.03 Nb0.44 O12 Si0.75 Ti0.09 Zr1.46'
_chemical_name_mineral           Kerimasite
_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                   12.5512
_cell_length_b                   12.5512
_cell_length_c                   12.5512
_cell_formula_units_Z            8
_cell_volume                     1977.223
_database_code_amcsd             0018324
_exptl_crystal_density_diffrn    4.164
_cod_original_cell_volume        1977.224
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum
'(Ca2.88 La.09 Mn.03) (Zr1.46 Nb.44 Mg.1) (Fe1.32 Al.84 Si.75 Ti.09) O12'
_cod_database_code               9015427
Structural basis for the anomalous low-temperature thermal expansion behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10 Sample: T = 50 K
Knight, K. S.; Henderson, C. M. B.; European Journal of Mineralogy 19 (2007) 189–200; doi:10.1127/0935-1221/2007/0019-1711

data_9015428
_publ_section_title
;
 Structural basis for the anomalous low-temperature thermal expansion
 behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10
 Sample: T = 50 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.1127/0935-1221/2007/0019-1711
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ba0.5 Cu O10 Si4 Sr0.5'
_chemical_name_mineral           Effenbergerite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.39601
_cell_length_b                   7.39601
_cell_length_c                   15.8469
_cell_formula_units_Z            4
_cell_volume                     866.841
_database_code_amcsd             0007201
_exptl_crystal_density_diffrn    3.436
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        '(Ba.5 Sr.5) Cu Si4 O10'
_cod_database_code               9015428
_cod_duplicate_entry 9014617
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, Untreated
Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A.; European Journal of Mineralogy 24 (2012) 633–643; doi:10.1127/0935-1221/2012/0024-2223

data_9015429
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F54, Untreated
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              633
_journal_page_last               643
_journal_paper_doi               10.1127/0935-1221/2012/0024-2223
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Al1.463 Fe0.537 Mg O4'
_chemical_name_mineral           Spinel
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.1697
_cell_length_b                   8.1697
_cell_length_c                   8.1697
_cell_formula_units_Z            8
_cell_volume                     545.278
_database_code_amcsd             0019309
_exptl_crystal_density_diffrn    3.844
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.463 Mg Fe.537) O4'
_cod_database_code               9015429
The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates _cod_database_code 1010084
Dickinson, R.; Journal of the American Chemical Society 44 (1922) 2404–2411; doi:10.1021/ja01432a007

data_9015430
_publ_section_title
;
 The Crystal Structures of Potassium Chloroplatinate and of Potassium
 and Ammonium Chloropalladates
 _cod_database_code 1010084
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2404
_journal_page_last               2411
_journal_paper_doi               10.1021/ja01432a007
_journal_volume                  44
_journal_year                    1922
_chemical_formula_sum            'Cl4 H8 N2 Pd'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.21
_cell_length_b                   7.21
_cell_length_c                   4.26
_cell_volume                     221.452
_database_code_amcsd             0017018
_exptl_crystal_density_diffrn    2.071
_cod_duplicate_entry             1010084
_cod_original_formula_sum        'N2 Pd Cl4'
_cod_database_code               9015430
_amcsd_formula_title             'Cl4 H8 N2 Pd'
The structure of fluoborite
Takeuchi, Y.; Acta Crystallographica 3 (1950) 208–210; doi:10.1107/S0365110X50000501

data_9015431
_publ_section_title
;
 The structure of fluoborite
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              208
_journal_page_last               210
_journal_paper_doi               10.1107/S0365110X50000501
_journal_volume                  3
_journal_year                    1950
_chemical_compound_source        'Tallgruvan, Sweden'
_chemical_formula_sum            'B F0.87 H2.13 Mg3 O5.13'
_chemical_name_mineral           Hydroxylborite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.06
_cell_length_b                   9.06
_cell_length_c                   3.06
_cell_volume                     217.525
_database_code_amcsd             0009139
_exptl_crystal_density_diffrn    2.817
_cod_original_formula_sum        'Mg3 B O5.13 (F.87 H2.13)'
_cod_database_code               9015431
Crystal structure and bonding in the new mineral AsSbO3
Origlieri, M. J.; Downs, R. T.; Carducci, M. D.; Rosso, K. M.; Gibbs, G. V.; General Meeting of the International Mineralogical Association 19 (2006) 142–142; doi:

data_9015432
_publ_section_title
;
 Crystal structure and bonding in the new mineral AsSbO3
;
_journal_name_full
'General Meeting of the International Mineralogical Association'
_journal_page_first              142
_journal_page_last               142
_journal_volume                  19
_journal_year                    2006
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum            'As O3 Sb'
_chemical_name_mineral           Stibioclaudetite
_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                 95.039
_cell_angle_gamma                90
_cell_length_a                   4.5757
_cell_length_b                   13.1288
_cell_length_c                   5.4216
_cell_formula_units_Z            4
_cell_volume                     324.435
_database_code_amcsd             0019396
_exptl_crystal_density_diffrn    5.009
_cod_original_formula_sum        'As Sb O3'
_cod_database_code               9015432
Composti chimici interstiziali. Struttura del pentossido di antimonio idrato e di alcuni antimoniati _cod_database_code 1010357
Natta, G.; Baccaredda, M.; Gazzetta Chimica Italiana 66 (1936) 308–316; doi:

data_9015433
_publ_section_title
;
 Composti chimici interstiziali. Struttura del pentossido di antimonio
 idrato e di alcuni antimoniati
 _cod_database_code 1010357
;
_journal_name_full               'Gazzetta Chimica Italiana'
_journal_page_first              308
_journal_page_last               316
_journal_volume                  66
_journal_year                    1936
_chemical_formula_sum            'O3 Sb'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.22
_cell_length_b                   10.22
_cell_length_c                   10.22
_cell_formula_units_Z            16
_cell_volume                     1067.463
_database_code_amcsd             0017283
_exptl_crystal_density_diffrn    4.225
_cod_duplicate_entry             1010357
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Sb O3'
_cod_database_code               9015433
_amcsd_formula_title             'H2 O6 Sb2'
Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 2, O displaced along [100]
Howard, C. J.; Hill, R. J.; Reichert, B. E.; Acta Crystallographica, Section B 44 (1988) 116–120; doi:10.1107/S0108768187010279

data_9015434
_publ_section_title
;
 Structures of the ZrO2 polymorphs at room temperature
 by high-resolution neutron powder diffraction
 Note: model 2, O displaced along [100]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              116
_journal_page_last               120
_journal_paper_doi               10.1107/S0108768187010279
_journal_volume                  44
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg0.125 O1.872 Zr0.875'
_chemical_name_mineral           Tazheranite
_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                   5.0858
_cell_length_b                   5.0858
_cell_length_c                   5.0858
_cell_formula_units_Z            4
_cell_volume                     131.546
_database_code_amcsd             0019232
_exptl_crystal_density_diffrn    5.696
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Zr.875 Mg.125) O1.872'
_cod_database_code               9015434
Polymorphism of donnayite (Na,TR)Sr(CO3)2*H2O
Tjy, C. T. L.; Pobedimskaya, E. A.; Nadezhina, T. N.; Khomyakov, A. P.; Moscow University Geology Bulletin 47 (1992) 60–70; doi:

data_9015435
_publ_section_title
;
 Polymorphism of donnayite (Na,TR)Sr(CO3)2*H2O
;
_journal_name_full               'Moscow University Geology Bulletin'
_journal_page_first              60
_journal_page_last               70
_journal_volume                  47
_journal_year                    1992
_chemical_compound_source        'Khibiny alkaline massif'
_chemical_formula_sum
'C2 H2 Ba0.03 Ca0.15 Ce0.2 Dy0.03 Er0.01 Gd0.02 La0.1 Na0.4 Nd0.05 O7 Pr0.01 Sr0.73 Y0.26 Yb0.01'
_chemical_name_mineral           Donnayite-(Y)
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                116.25
_cell_angle_beta                 102.76
_cell_angle_gamma                60.00
_cell_formula_units_Z            3
_cell_length_a                   8.983
_cell_length_b                   8.985
_cell_length_c                   6.780
_cell_volume                     425.041
_database_code_amcsd             0018481
_exptl_crystal_density_diffrn    3.591
_cod_original_formula_sum
'Na.4 Y.26 Ce.2 La.1 Nd.05 Dy.03 Gd.02 Pr.01 Er.01 Yb.01 Sr.73 Ca.15 Ba.03 C2 O7 H2'
_cod_database_code               9015435
Ricerche sul solfato di calcio semidrato e sull'anidrite solubile _cod_database_code 1010918
Gallitelli, P.; Periodico di Mineralogia 4 (1933) 132–171; doi:

data_9015436
_publ_section_title
;
 Ricerche sul solfato di calcio semidrato e sull'anidrite solubile
 _cod_database_code 1010918
;
_journal_name_full               'Periodico di Mineralogia'
_journal_page_first              132
_journal_page_last               171
_journal_volume                  4
_journal_year                    1933
_chemical_formula_sum            'Ca4 O9 S2'
_chemical_name_mineral           Bassanite
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.86
_cell_length_b                   6.86
_cell_length_c                   12.7
_cell_formula_units_Z            3
_cell_volume                     517.586
_database_code_amcsd             0017644
_exptl_crystal_density_diffrn    3.546
_cod_duplicate_entry             1010918
_cod_original_formula_sum        'Ca4 S2 O9'
_cod_database_code               9015436
Crystal structure of nigerite-6H
Arakcheeva, A. V.; Pushcharovskii, D. Y.; Rastsvetaeva, R. K.; Kashaev, A. A.; Nadezhina, T. N.; Kristallografiya 40 (1995) 639–644; doi:

data_9015437
_publ_section_title
;
 Crystal structure of nigerite-6H
;
_journal_name_full               Kristallografiya
_journal_page_first              639
_journal_page_last               644
_journal_volume                  40
_journal_year                    1995
_chemical_compound_source        'Eastern Siberia, Irkutsk, Russia'
_chemical_formula_sum            'Al8.435 Fe0.83 H O15 Sn Zn0.36'
_chemical_name_mineral           Ferronigerite-2N1S
_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            2
_cell_length_a                   5.717
_cell_length_b                   5.717
_cell_length_c                   13.80
_cell_volume                     390.612
_database_code_amcsd             0018796
_exptl_crystal_density_diffrn    5.588
_cod_original_formula_sum        'Al8.435 Fe.83 Zn.36 Sn O15 H'
_cod_database_code               9015437
The crystal chemistry of cosalite based on new electron-microprobe data and single-crystal determination of the structure Note: Sample 1
Topa, D.; Makovicky, E.; The Canadian Mineralogist 48 (2010) 1081–1107; doi:10.3749/canmin.48.5.1081

data_9015438
_publ_section_title
;
 The crystal chemistry of cosalite based on new electron-microprobe data and
 single-crystal determination of the structure
 Note: Sample 1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1081
_journal_page_last               1107
_journal_paper_doi               10.3749/canmin.48.5.1081
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Felbertal scheelite deposit, Hobe Tauern Window, Pinzgau, Austria'
_chemical_formula_sum            'Ag0.014 Bi4 Cu0.132 Pb3.904 S10'
_chemical_name_mineral           Cosalite
_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                   23.870
_cell_length_b                   4.0647
_cell_length_c                   19.130
_cell_formula_units_Z            4
_cell_volume                     1856.077
_database_code_amcsd             0017816
_exptl_crystal_density_diffrn    7.069
_cod_original_formula_sum        'Bi4 Pb3.904 Ag.014 Cu.132 S10'
_cod_database_code               9015438
Structure of tetralithium tetrametaphosphate pentahydrate. _cod_database_code 1007159
Averbuch-Pouchot M; Durif, A.; Acta Crystallographica, Section C 42 (1986) 129–131; doi:10.1107/S0108270186097056

data_9015439
_publ_section_title
;
 Structure of tetralithium tetrametaphosphate pentahydrate.
 _cod_database_code 1007159
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              129
_journal_page_last               131
_journal_paper_doi               10.1107/S0108270186097056
_journal_volume                  42
_journal_year                    1986
_chemical_formula_sum            'Li4 O17 P4'
_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                 127.32
_cell_angle_gamma                90
_cell_length_a                   17.073
_cell_length_b                   17.029
_cell_length_c                   13.554
_cell_formula_units_Z            8
_cell_volume                     3133.839
_database_code_amcsd             0010024
_exptl_crystal_density_diffrn    1.796
_cod_duplicate_entry             1007159
_cod_original_formula_sum        'Li4 P4 O17'
_cod_database_code               9015439
_amcsd_formula_title             'H10 Li4 O17 P4'
The Structure of Ammonium Heptafluozirconate and Potassium Heptafluozirconate and the Configuration of the Heptafluozirconate Group _cod_database_code 1010099
Hampson, G.; Pauling, L.; Journal of the American Chemical Society 60 (1938) 2702–2707; doi:10.1021/ja01278a046

data_9015440
_publ_section_title
;
 The Structure of Ammonium Heptafluozirconate and Potassium
 Heptafluozirconate and the Configuration of the Heptafluozirconate Group
 _cod_database_code 1010099
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2702
_journal_page_last               2707
_journal_paper_doi               10.1021/ja01278a046
_journal_volume                  60
_journal_year                    1938
_chemical_formula_sum            'F7 N3 Zr'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.365
_cell_length_b                   9.365
_cell_length_c                   9.365
_cell_formula_units_Z            4
_cell_volume                     821.341
_database_code_amcsd             0017032
_exptl_crystal_density_diffrn    2.153
_cod_duplicate_entry             1010099
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'N3 Zr F7'
_cod_database_code               9015440
_amcsd_formula_title             'F7 H12 N3 Zr'
Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved from X-ray powder diffraction _cod_database_code 1000080
Amoros, P.; Beltran-Porter D; Le Bail, A.; Ferey, G.; Villeneuve, G.; European Journal of Solid State and Inorganic Chemistry 25 (1988) 599–607; doi:

data_9015441
_publ_section_title
;
 Crystal structure of A(VO2)(HPO4)(A=NH4,K,Rb) solved
 from X-ray powder diffraction
 _cod_database_code 1000080
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              599
_journal_page_last               607
_journal_volume                  25
_journal_year                    1988
_chemical_formula_sum            'N O6 P V'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.8064
_cell_length_b                   9.2567
_cell_length_c                   17.732
_cell_formula_units_Z            8
_cell_volume                     1117.201
_database_code_amcsd             0012524
_exptl_crystal_density_diffrn    2.282
_cod_original_formula_sum        'N V P O6'
_cod_database_code               9015441
_amcsd_formula_title             NH4(VO2)(HPO4)