LMucko/crystallography-open-database huggingface dataset:
Effects of temperature and pressure on the crystal structure of ferromagnesian olivine T = 300 deg C, P = 1 atm
Hazen, R. M.; American Mineralogist 62 (1977) 286–295; doi:

data_9015273
_publ_section_title
;
 Effects of temperature and pressure on the crystal structure of ferromagnesian
 olivine
 T = 300 deg C, P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              286
_journal_page_last               295
_journal_volume                  62
_journal_year                    1977
_chemical_compound_source        'Franklin, New Jersey, USA'
_chemical_formula_sum            'Fe1.1 Mg0.75 Mn0.15 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.809
_cell_length_b                   10.420
_cell_length_c                   6.080
_cell_formula_units_Z            4
_cell_volume                     304.667
_database_code_amcsd             0000571
_exptl_crystal_density_diffrn    3.924
_cod_original_formula_sum        '(Fe1.1 Mg.75 Mn.15) Si O4'
_cod_database_code               9015273
High-temperature structural behaviors of anhydrous wadsleyite and forsterite Note: T = 929 K
Trots, D. M.; Kurnosov, A.; Ballaran, T. F.; Frost, D. J.; American Mineralogist 97 (2012) 1582–1590; doi:10.2138/am.2012.3992

data_9015274
_publ_section_title
;
 High-temperature structural behaviors of anhydrous wadsleyite and forsterite
 Note: T = 929 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1582
_journal_page_last               1590
_journal_paper_doi               10.2138/am.2012.3992
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Wadsleyite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7321
_cell_length_b                   11.4998
_cell_length_c                   8.3163
_cell_formula_units_Z            8
_cell_volume                     548.194
_database_code_amcsd             0019745
_exptl_crystal_density_diffrn    3.409
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9015274
The crystal structure and optical activity of potassium dithionate, K2S2O6 _cod_database_code 1008860
de Matos Gomes, E.; Ortega, J.; Extebarria, J.; Zuniga, F.; Breczewski, T.; Journal of Physics: Condensed Matter 8 (1996) 2063–2071; doi:10.1088/0953-8984/8/12/018

data_9015275
_publ_section_title
;
 The crystal structure and optical activity of potassium dithionate, K2S2O6
 _cod_database_code 1008860
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              2063
_journal_page_last               2071
_journal_paper_doi               10.1088/0953-8984/8/12/018
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'K O3 S'
_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_length_a                   9.782
_cell_length_b                   9.782
_cell_length_c                   6.298
_cell_formula_units_Z            6
_cell_volume                     521.902
_database_code_amcsd             0016728
_exptl_crystal_density_diffrn    2.275
_cod_duplicate_entry             1008860
_cod_original_cell_volume        521.901
_cod_original_formula_sum        'K S O3'
_cod_database_code               9015275
_amcsd_formula_title             'K2 O6 S2'
Atomanordnung und Strukturverfeinerung von Cancrinit
Jarchow, O.; Zeitschrift fur Kristallographie 122 (1965) 407–422; doi:

data_9015276
_publ_section_title
;
 Atomanordnung und Strukturverfeinerung von Cancrinit
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              407
_journal_page_last               422
_journal_volume                  122
_journal_year                    1965
_chemical_compound_source        'Litchfield, USA'
_chemical_formula_sum
'C0.74 H2.46 Al3 Ca0.44 Fe0.04 Na3.16 O15.45 Si3'
_chemical_name_mineral           Cancrinite
_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_formula_units_Z            2
_cell_length_a                   12.75
_cell_length_b                   12.75
_cell_length_c                   5.14
_cell_volume                     723.626
_database_code_amcsd             0019757
_exptl_crystal_density_diffrn    2.369
_cod_original_formula_sum        'Na3.16 Ca.44 Fe.04 Al3 Si3 O15.45 C.74 H2.46'
_cod_database_code               9015276
Synthesis and characterisation of reduced niobates [Sr1-xLnxNb2O6, Ln = La, Nd]
Istomin, S. Y.; D'yachenko, O. G.; Antipov, E. V.; Svensson, G.; Nygren, M.; Materials Research Bulletin 29 (1994) 743–749; doi:10.1016/0025-5408(94)90199-6

data_9015277
_publ_section_title
;
 Synthesis and characterisation of reduced niobates [Sr1-xLnxNb2O6, Ln = La, Nd]
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              743
_journal_page_last               749
_journal_paper_doi               10.1016/0025-5408(94)90199-6
_journal_volume                  29
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'La0.3 Nb2 O6 Sr0.7'
_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                   11.053
_cell_length_b                   7.640
_cell_length_c                   5.556
_cell_formula_units_Z            4
_cell_volume                     469.176
_database_code_amcsd             0018969
_exptl_crystal_density_diffrn    5.448
_cod_original_formula_sum        '(Sr.7 La.3) Nb2 O6'
_cod_database_code               9015277
_amcsd_formula_title             Sr0.7La0.3Nb2O6
Existence d'un spinelle 1.4, a cations mono- et tetravalents. _cod_database_code 1007078
Bertaut, F.; Durif, A.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 236 (1953) 212–214; doi:

data_9015278
_publ_section_title
;
 Existence d'un spinelle 1.4, a cations mono- et tetravalents.
 _cod_database_code 1007078
;
_journal_name_full
'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_page_first              212
_journal_page_last               214
_journal_volume                  236
_journal_year                    1953
_chemical_formula_sum            'Li O4 Ti1.75'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.359
_cell_length_b                   8.359
_cell_length_c                   8.359
_cell_formula_units_Z            8
_cell_volume                     584.067
_database_code_amcsd             0012244
_exptl_crystal_density_diffrn    3.519
_cod_duplicate_entry             1007078
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Li Ti1.75 O4'
_cod_database_code               9015278
_amcsd_formula_title             'Li4 O16 Ti7'
Structural and dielectric properties of solid solutions of sodium niobate in lanthanum and neodymium niobates Note: Nd2/3-x Na3x Nb2O6 synthesized at 1330 deg C Note: x = 0
Mishchuk, D. O.; V'yunov, O. I.; Ovchar, O. V.; Belous, A. G.; Inorganic Materials 40 (2004) 1324–1330; doi:10.1007/s10789-005-0019-y

data_9015279
_publ_section_title
;
 Structural and dielectric properties of solid solutions of
 sodium niobate in lanthanum and neodymium niobates
 Note: Nd2/3-x Na3x Nb2O6 synthesized at 1330 deg C
 Note: x = 0
;
_journal_name_full               'Inorganic Materials'
_journal_page_first              1324
_journal_page_last               1330
_journal_paper_doi               10.1007/s10789-005-0019-y
_journal_volume                  40
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Nb2 Nd0.67 O6'
_space_group_IT_number           47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.8809
_cell_length_b                   3.9049
_cell_length_c                   7.8380
_cell_formula_units_Z            1
_cell_volume                     118.781
_database_code_amcsd             0018680
_exptl_crystal_density_diffrn    5.291
_cod_original_formula_sum        'Nd.67 Nb2 O6'
_cod_database_code               9015279
_amcsd_formula_title             Nd.67Nb2O6
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction Note: T = 100 K Note: known as ice-IH
Fortes, A. D.; Wood, I. G.; Grigoriev, D.; Alfredsson, M.; Kipfstuhl, S.; Knight, K. S.; Smith, R. I.; Journal of Chemical Physics 120 (2004) 11376–11379; doi:10.1063/1.1765099

data_9015280
_publ_section_title
;
 No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction
 Note: T = 100 K
 Note: known as ice-IH
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              11376
_journal_page_last               11379
_journal_paper_doi               10.1063/1.1765099
_journal_volume                  120
_journal_year                    2004
_chemical_compound_source        'Kohen Station, Antarctica'
_chemical_formula_sum            'H2 O'
_chemical_name_mineral           Ice
_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                   4.497479
_cell_length_b                   4.497479
_cell_length_c                   7.322382
_cell_formula_units_Z            4
_cell_volume                     128.269
_database_code_amcsd             0018366
_exptl_crystal_density_diffrn    0.933
_cod_duplicate_entry             9015208
_cod_original_formula_sum        'O H2'
_cod_database_code               9015280
High-pressure behavior of zoisite Note: P = 5.145 GPa
Alvaro, M.; Angel, R. J.; Camara, F.; American Mineralogist 97 (2012) 1165–1176; doi:10.2138/am.2012.4014

data_9015281
_publ_section_title
;
 High-pressure behavior of zoisite
 Note: P = 5.145 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1165
_journal_page_last               1176
_journal_paper_doi               10.2138/am.2012.4014
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Merelani Hills, Tanzania'
_chemical_formula_sum            'Al3 Ca2 H O13 Si3'
_chemical_name_mineral           Zoisite
_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_formula_units_Z            4
_cell_length_a                   16.0845
_cell_length_b                   5.477
_cell_length_c                   9.8785
_cell_volume                     870.245
_database_code_amcsd             0019072
_exptl_crystal_density_diffrn    3.468
_cod_original_formula_sum        'Si3 Al3 Ca2 O13 H'
_cod_database_code               9015281
Ordering of iron vacancies in monoclinic jarosites Note: T = 95 C
Scarlett, N. V. Y.; Grey, I. E.; Brand, H. E. A.; American Mineralogist 95 (2010) 1590–1593; doi:10.2138/am.2010.3591

data_9015282
_publ_section_title
;
 Ordering of iron vacancies in monoclinic jarosites
 Note: T = 95 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1590
_journal_page_last               1593
_journal_paper_doi               10.2138/am.2010.3591
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe2.856 H6.73 Na0.75 O14 S2'
_chemical_name_mineral           Jarosite
_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                 127.1974
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.74852
_cell_length_b                   7.34697
_cell_length_c                   6.98243
_cell_volume                     520.945
_database_code_amcsd             0017748
_exptl_crystal_density_diffrn    3.007
_cod_original_formula_sum        'Na.75 H6.73 Fe2.856 S2 O14'
_cod_database_code               9015282
(Tris)guanidinium cyclotriphosphate and (tetra)guanidinium cyclotetraphosphate: two new examples of organic-cation cyclophosphates _cod_database_code 1007204
Averbuch-Pouchot M; Durif, A.; European Journal of Solid State and Inorganic Chemistry 30 (1993) 471–482; doi:

data_9015283
_publ_section_title
;
 (Tris)guanidinium cyclotriphosphate and (tetra)guanidinium
 cyclotetraphosphate: two new examples of organic-cation
 cyclophosphates
 _cod_database_code 1007204
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              471
_journal_page_last               482
_journal_volume                  30
_journal_year                    1993
_chemical_formula_sum            'C H8 N3 O4 P'
_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                 103.86
_cell_angle_gamma                90
_cell_length_a                   9.634
_cell_length_b                   18.112
_cell_length_c                   7.292
_cell_formula_units_Z            8
_cell_volume                     1235.342
_database_code_amcsd             0012577
_exptl_crystal_density_diffrn    1.689
_cod_duplicate_entry             1007204
_cod_original_cell_volume        1235.341
_cod_original_formula_sum        'P O4 C N3 H8'
_cod_database_code               9015283
_amcsd_formula_title             'H32 N12 O16 P4'
High-pressure study of a natural cancrinite Note: P = 2.33 GPa
Lotti, P.; Gatta, G. D.; Rotiroti, N.; Camara, F.; American Mineralogist 97 (2012) 872–882; doi:10.2138/am.2012.4039

data_9015284
_publ_section_title
;
 High-pressure study of a natural cancrinite
 Note: P = 2.33 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              872
_journal_page_last               882
_journal_paper_doi               10.2138/am.2012.4039
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Cameroun
_chemical_formula_sum            'C0.88 H2 Al3 Ca0.438 Na3.522 O15.64 Si3'
_chemical_name_mineral           Cancrinite
_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_formula_units_Z            2
_cell_length_a                   12.447
_cell_length_b                   12.447
_cell_length_c                   5.006
_cell_volume                     671.662
_database_code_amcsd             0019029
_exptl_crystal_density_diffrn    2.604
_cod_original_formula_sum        'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cod_database_code               9015284
Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O Note: T = 350 K
Ye, Y.; Brown, D. A.; Smyth, J. R.; Panero, W. R.; Jacobsen, S. D.; Chang, Y. Y.; Townsend, J. P.; Thomas, S. M.; Hauri, E. H.; Dera, P.; Frost, D. J.; American Mineralogist 97 (2012) 573–582; doi:10.2138/am.2012.4010

data_9015285
_publ_section_title
;
 Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O
 Note: T = 350 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              573
_journal_page_last               582
_journal_paper_doi               10.2138/am.2012.4010
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg1.9 O4 Si'
_chemical_name_mineral           Ringwoodite
_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                   8.0860
_cell_length_b                   8.0860
_cell_length_c                   8.0860
_cell_formula_units_Z            8
_cell_volume                     528.690
_database_code_amcsd             0018828
_exptl_crystal_density_diffrn    3.474
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg1.9 Si O4'
_cod_database_code               9015285
Crystal chemistry and low-temperature behavior of datolite: a single-crystal X-ray diffraction study Note: T = 250 K
Rinaldi, R.; Gatta, G. D.; Angel, R. J.; American Mineralogist 95 (2010) 1413–1421; doi:10.2138/am.2010.3536

data_9015286
_publ_section_title
;
 Crystal chemistry and low-temperature behavior of datolite:
 a single-crystal X-ray diffraction study
 Note: T = 250 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1413
_journal_page_last               1421
_journal_paper_doi               10.2138/am.2010.3536
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Valmozzola, Parma, Italy'
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_name_mineral           Datolite
_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                 90.175
_cell_angle_gamma                90
_cell_length_a                   4.8330
_cell_length_b                   7.6074
_cell_length_c                   9.6310
_cell_formula_units_Z            4
_cell_volume                     354.097
_database_code_amcsd             0017706
_exptl_crystal_density_diffrn    3.001
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9015286
The modulated structure of LaMo8O14
Leligny, H.; Labbe, P.; Ledesert, M.; Hervieu, M.; Raveau, B.; McCarroll, W. H.; Acta Crystallographica, Section B 49 (1993) 444–454; doi:10.1107/S0108768192010413

data_9015287
_publ_section_title
;
 The modulated structure of LaMo8O14
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              444
_journal_page_last               454
_journal_paper_doi               10.1107/S0108768192010413
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'La0.494 Mo4.012 O7'
_space_group_IT_number           41
_symmetry_space_group_name_Hall  'C -2ac 2'
_symmetry_space_group_name_H-M   'C 2 c b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.129
_cell_length_b                   10.000
_cell_length_c                   9.218
_cell_formula_units_Z            8
_cell_volume                     1025.871
_database_code_amcsd             0009872
_exptl_crystal_density_diffrn    7.323
_cod_duplicate_entry             1001543
_cod_original_formula_sum        'La.494 Mo4.012 O7'
_cod_database_code               9015287
_amcsd_formula_title             'La0.988 Mo8.024 O14'
X-ray and neutron diffraction studies of the formation and structure of hydrogen intercalated 2H - Nb Se2 phases _cod_database_code 1008737
Kulikov, L.; Semjonov-Kobzar A; Antonova, M.; Chechovsky, A.; Akselrud, L.; Skolozdra, R.; Fruchart, D.; Soubeyroux, J.; Journal of Alloys and Compounds 244 (1996) 11–15; doi:

data_9015288
_publ_section_title
;
 X-ray and neutron diffraction studies of the formation and structure of
 hydrogen intercalated 2H - Nb Se2 phases
 _cod_database_code 1008737
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              11
_journal_page_last               15
_journal_volume                  244
_journal_year                    1996
_chemical_formula_sum            'Nb Se2'
_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                   3.4347
_cell_length_b                   3.4347
_cell_length_c                   12.9735
_cell_formula_units_Z            2
_cell_volume                     132.546
_database_code_amcsd             0016618
_exptl_crystal_density_diffrn    6.285
_cod_duplicate_entry             1008737
_cod_database_code               9015288
_amcsd_formula_title             'D0.41 Nb Se2'
Structure cristallographique et magnetique de Mn2 N0.86 a basse Temperature _cod_database_code 1008303
Eddine, M.; Bertaut, E.; Solid State Communications 23 (1977) 147–150; doi:10.1016/0038-1098(77)90097-7

data_9015289
_publ_section_title
;
 Structure cristallographique et magnetique de Mn2 N0.86 a basse
 Temperature
 _cod_database_code 1008303
;
_journal_name_full               'Solid State Communications'
_journal_page_first              147
_journal_page_last               150
_journal_paper_doi               10.1016/0038-1098(77)90097-7
_journal_volume                  23
_journal_year                    1977
_chemical_formula_sum            'Mn N0.423'
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.8552
_cell_length_b                   8.4088
_cell_length_c                   4.5327
_cell_formula_units_Z            12
_cell_volume                     185.054
_database_code_amcsd             0016225
_exptl_crystal_density_diffrn    6.554
_cod_duplicate_entry             1008303
_cod_original_formula_sum        'Mn N.423'
_cod_database_code               9015289
_amcsd_formula_title             'Mn2 N0.86'