LMucko/crystallography-open-database huggingface dataset:
Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars Note: P = 47 kbar
Finger, L. W.; Hazen, R. M.; Journal of Applied Physics 51 (1980) 5362–5367; doi:10.1063/1.327451

data_9014893
_publ_section_title
;
 Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars
 Note: P = 47 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              5362
_journal_page_last               5367
_journal_paper_doi               10.1063/1.327451
_journal_volume                  51
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 V2'
_chemical_name_mineral           Karelianite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9018
_cell_length_b                   4.9018
_cell_length_c                   13.969
_cell_formula_units_Z            6
_cell_volume                     290.675
_database_code_amcsd             0017744
_exptl_crystal_density_diffrn    5.137
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'V2 O3'
_cod_database_code               9014893
Phase transition and crystal structure of BaZn2Si2O7 Note: T = 350 C
Lin, J. H.; Lu, G. X.; Du, J.; Su, M. Z.; Loong, C. K.; Richardson, J. W.; Journal of Physics and Chemistry of Solids 60 (1999) 975–983; doi:10.1016/S0022-3697(99)00004-9

data_9014894
_publ_section_title
;
 Phase transition and crystal structure of BaZn2Si2O7
 Note: T = 350 C
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              975
_journal_page_last               983
_journal_paper_doi               10.1016/S0022-3697(99)00004-9
_journal_volume                  60
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O7 Si2 Zn2'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.6199
_cell_length_b                   13.0265
_cell_length_c                   6.7374
_cell_formula_units_Z            4
_cell_volume                     668.759
_database_code_amcsd             0019238
_exptl_crystal_density_diffrn    4.333
_cod_original_formula_sum        'Ba Zn2 Si2 O7'
_cod_database_code               9014894
_amcsd_formula_title             BaZn2Si2O7
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 540 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9014895
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 540 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_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                   5.082
_cell_length_b                   6.772
_cell_length_c                   4.522
_cell_measurement_temperature    540
_cell_volume                     155.626
_database_code_amcsd             0019125
_diffrn_ambient_temperature      540
_exptl_crystal_density_diffrn    7.663
_cod_duplicate_entry             2300088
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9014895
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C Annealing time = 9 min
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_9014896
_publ_section_title
;
 Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels
 Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C
 Annealing time = 9 min
;
_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            'Al1.61 Fe0.389 Mg1.001 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                   8.1465
_cell_length_b                   8.1465
_cell_length_c                   8.1465
_cell_formula_units_Z            8
_cell_volume                     540.646
_database_code_amcsd             0019286
_exptl_crystal_density_diffrn    3.771
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.61 Mg1.001 Fe.389) O4'
_cod_database_code               9014896
The structure of beryl, Be3Al2Si6O18 _cod_database_code 1010541
Bragg, W.; Proceedings of the Royal Society of London A 111 (1926) 691–714; doi:10.1098/rspa.1926.0088

data_9014897
_publ_section_title
;
 The structure of beryl, Be3Al2Si6O18
 _cod_database_code 1010541
;
_journal_name_full
'Proceedings of the Royal Society of London A'
_journal_page_first              691
_journal_page_last               714
_journal_paper_doi               10.1098/rspa.1926.0088
_journal_volume                  111
_journal_year                    1926
_chemical_formula_sum            'Al2 Be3 O24 Si12'
_chemical_name_mineral           Beryl
_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_length_a                   9.21
_cell_length_b                   9.21
_cell_length_c                   9.17
_cell_formula_units_Z            2
_cell_volume                     673.627
_database_code_amcsd             0017446
_exptl_crystal_density_diffrn    3.954
_cod_duplicate_entry             1010541
_cod_original_formula_sum        'Al2 Be3 Si12 O24'
_cod_database_code               9014897
Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars Note: P = 28.3 kbar
Finger, L. W.; Hazen, R. M.; Journal of Applied Physics 51 (1980) 5362–5367; doi:10.1063/1.327451

data_9014898
_publ_section_title
;
 Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars
 Note: P = 28.3 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              5362
_journal_page_last               5367
_journal_paper_doi               10.1063/1.327451
_journal_volume                  51
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'O3 V2'
_chemical_name_mineral           Karelianite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9199
_cell_length_b                   4.9199
_cell_length_c                   13.9787
_cell_formula_units_Z            6
_cell_volume                     293.029
_database_code_amcsd             0017743
_exptl_crystal_density_diffrn    5.096
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'V2 O3'
_cod_database_code               9014898
High-pressure study of a natural cancrinite Note: P = 6.16 GPa
Lotti, P.; Gatta, G. D.; Rotiroti, N.; Camara, F.; American Mineralogist 97 (2012) 872–882; doi:10.2138/am.2012.4039

data_9014899
_publ_section_title
;
 High-pressure study of a natural cancrinite
 Note: P = 6.16 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                   12.266
_cell_length_b                   12.266
_cell_length_c                   4.864
_cell_volume                     633.768
_database_code_amcsd             0019034
_exptl_crystal_density_diffrn    2.759
_cod_original_formula_sum        'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cod_database_code               9014899
The Crystal Structures of Some Alkali Hydrosulfides and Monosulfides. _cod_database_code 1010251
West, C.; Zeitschrift fur Kristallographie 88 (1934) 97–115; doi:

data_9014900
_publ_section_title
;
 The Crystal Structures of Some Alkali Hydrosulfides and Monosulfides.
 _cod_database_code 1010251
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              97
_journal_page_last               115
_journal_volume                  88
_journal_year                    1934
_chemical_formula_sum            'Na S'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                68.08
_cell_angle_beta                 68.08
_cell_angle_gamma                68.08
_cell_length_a                   3.99
_cell_length_b                   3.99
_cell_length_c                   3.99
_cell_formula_units_Z            1
_cell_volume                     52.610
_database_code_amcsd             0017182
_exptl_crystal_density_diffrn    1.738
_cod_duplicate_entry             1010251
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               9014900
_amcsd_formula_title             'H Na S'
Crystallization and characterization of magnesium methanesulfonate hydrate Mg(CH3SO3)2*12H2O Note: T = 110 K
Genceli Guner, F. E.; Lutz, M.; Sakurai, T.; Spek, A. L.; Hondoh, T.; Crystal Growth & Design 10 (2010) 4327–4333; doi:10.1021/cg100234e

data_9014901
_publ_section_title
;
 Crystallization and characterization of magnesium methanesulfonate
 hydrate Mg(CH3SO3)2*12H2O
 Note: T = 110 K
;
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4327
_journal_page_last               4333
_journal_paper_doi               10.1021/cg100234e
_journal_volume                  10
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H30 Mg O18 S2'
_chemical_name_mineral           Ernstburkeite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.27150
_cell_length_b                   9.27150
_cell_length_c                   21.1298
_cell_formula_units_Z            3
_cell_volume                     1572.990
_database_code_amcsd             0019772
_exptl_crystal_density_diffrn    1.364
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mg S2 C2 O18 H30'
_cod_database_code               9014901
Synthesis and structure of magnesium hydroxide fluoride, Mg(OH)F: a topological intermediate between brucite- and rutile-type structures Note: transformed from Serier et al (2007)
Crichton, W. A.; Parise, J. B.; Muller, H.; Breger, J.; Marshall, W. G.; Welch, M. D.; Mineralogical Magazine 76 (2012) 25–36; doi:10.1180/minmag.2012.076.1.25

data_9014902
_publ_section_title
;
 Synthesis and structure of magnesium hydroxide fluoride, Mg(OH)F:
 a topological intermediate between brucite- and rutile-type structures
 Note: transformed from Serier et al (2007)
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              25
_journal_page_last               36
_journal_paper_doi               10.1180/minmag.2012.076.1.25
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'F H O Zn'
_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                   10.2280
_cell_length_b                   3.1125
_cell_length_c                   4.7165
_cell_formula_units_Z            4
_cell_volume                     150.148
_database_code_amcsd             0019003
_exptl_crystal_density_diffrn    4.485
_cod_original_formula_sum        'Zn O H F'
_cod_database_code               9014902
_amcsd_formula_title             Zn(OH)F
In situ analysis of garnet inclusion in diamond using single-crystal X-ray diffraction and X-ray micro-tomography Note: Parameters transformed to room conditions from pressure effect of diamond
Nestola, F.; Merli, M.; Nimis, P.; Parisatto, M.; Kopylova, M.; De Stefano, A.; Longo, M.; Ziberna, L.; Manghnani, M.; European Journal of Mineralogy 24 (2012) 599–606; doi:10.1127/0935-1221/2012/0024-2212

data_9014903
_publ_section_title
;
 In situ analysis of garnet inclusion in diamond using
 single-crystal X-ray diffraction and X-ray micro-tomography
 Note: Parameters transformed to room conditions from pressure effect of diamond
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              599
_journal_page_last               606
_journal_paper_doi               10.1127/0935-1221/2012/0024-2212
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source
'inclusion in diamond, Jericho kimberlite, Slave Craton, Canada'
_chemical_formula_sum            'Al1.98 Ca0.69 Cr0.02 Fe1.08 Mg1.23 O12 Si3'
_chemical_name_mineral           Pyrope
_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                   11.6044
_cell_length_b                   11.6044
_cell_length_c                   11.6044
_cell_formula_units_Z            8
_cell_volume                     1562.673
_database_code_amcsd             0019354
_exptl_crystal_density_diffrn    3.813
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum
'(Mg1.23 Fe1.08 Ca.69) (Al1.98 Cr.02) Si3 O12'
_cod_database_code               9014903
Crystal chemistry of cancrinite-group minerals with an AB-type framework: A review and new data. I. Chemical and structural variations Note: Sample# mmf28962
Pekov, I. V.; Olysych, L. V.; Chukanov, N. V.; Zubkova, N. V.; Pushcharovsky D Yu; Van, K. V.; Giester, G.; Tillmanns, E.; The Canadian Mineralogist 49 (2012) 1129–1150; doi:10.3749/canmin.49.5.1129

data_9014904
_publ_section_title
;
 Crystal chemistry of cancrinite-group minerals with an AB-type framework:
 A review and new data. I. Chemical and structural variations
 Note: Sample# mmf28962
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1129
_journal_page_last               1150
_journal_paper_doi               10.3749/canmin.49.5.1129
_journal_volume                  49
_journal_year                    2012
_chemical_compound_source        'Ilmeny Mountains, southern Urals, Russia'
_chemical_formula_sum
'C0.771 H1.998 Al2.91 Ca0.6 Na3.255 O15.312 Si3.09'
_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                   12.617
_cell_length_b                   12.617
_cell_length_c                   5.129
_cell_volume                     707.091
_database_code_amcsd             0018874
_exptl_crystal_density_diffrn    2.444
_cod_original_formula_sum
'Si3.09 Al2.91 O15.312 Na3.255 Ca.6 C.771 H1.998'
_cod_database_code               9014904
Laurelite: Its crystal structure and relationship to alpha-PbF2
Merlino, S.; Pasero, M.; Perchiazzi, N.; Kampf, A. R.; American Mineralogist 81 (1996) 1277–1281; doi:

data_9014905
_publ_section_title
;
 Laurelite: Its crystal structure and relationship to alpha-PbF2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1277
_journal_page_last               1281
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Cl F6 Pb3.5'
_chemical_name_mineral           Laurelite
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.267
_cell_length_b                   10.267
_cell_length_c                   3.9844
_cell_formula_units_Z            2
_cell_volume                     363.731
_database_code_amcsd             0001838
_exptl_crystal_density_diffrn    7.986
_cod_original_formula_sum        'Pb3.5 Cl F6'
_cod_database_code               9014905
Ca-Mg-Fe-rich rhodonite from the Morro da Mina mine, Conselheiro Lafaiete, Minas Gerais, Brazil
Leverett, P.; Williams, P. A.; Hibbs, D. E.; The Mineralogical Record 39 (2008) 125–130; doi:

data_9014906
_publ_section_title
;
 Ca-Mg-Fe-rich rhodonite from the Morro da Mina mine, Conselheiro Lafaiete,
 Minas Gerais, Brazil
;
_journal_name_full               'The Mineralogical Record'
_journal_page_first              125
_journal_page_last               130
_journal_volume                  39
_journal_year                    2008
_chemical_compound_source
'the Morro da Mina mine, Conselheiro Lafaiete, Minas Gerais, Brazil'
_chemical_formula_sum            'Ca0.51 Fe0.33 Mg0.35 Mn3.81 O15 Si5'
_chemical_name_mineral           Rhodonite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.49
_cell_angle_beta                 92.49
_cell_angle_gamma                94.01
_cell_length_a                   6.6818
_cell_length_b                   7.6330
_cell_length_c                   11.795
_cell_formula_units_Z            2
_cell_volume                     577.092
_database_code_amcsd             0018494
_exptl_crystal_density_diffrn    3.666
_cod_original_formula_sum        'Mn3.81 Mg.35 Fe.33 Ca.51 Si5 O15'
_cod_database_code               9014906
Neutron diffraction at 23 K and ab initio molecular-orbital studies of molecular structure of acetamide Note: T = 23 K
Jeffrey, G. A.; Ruble, J. R.; McMullan, R. K.; DeFrees, D. J.; Binkley, J. S.; Pople, J. A.; Acta Crystallographica, Section B 36 (1980) 2292–2299; doi:10.1107/S0567740880008606

data_9014907
_publ_section_title
;
 Neutron diffraction at 23 K and ab initio molecular-orbital studies of
 molecular structure of acetamide
 Note: T = 23 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2292
_journal_page_last               2299
_journal_paper_doi               10.1107/S0567740880008606
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 H5 N O'
_chemical_name_mineral           Acetamide
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.513
_cell_length_b                   11.513
_cell_length_c                   12.883
_cell_formula_units_Z            18
_cell_volume                     1478.852
_database_code_amcsd             0019020
_exptl_crystal_density_diffrn    1.194
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C2 H5 O N'
_cod_database_code               9014907
Etude cristallographique de Cr(1-x) V(x) N a basse temperature
Nasr Eddine, M.; Bertaut, E. F.; Roubin, M.; Paris, J.; Acta Crystallographica, Section B 33 (1977) 3010–3013; doi:10.1107/S0567740877010164

data_9014908
_publ_section_title
;
 Etude cristallographique de Cr(1-x) V(x) N a basse temperature
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3010
_journal_page_last               3013
_journal_paper_doi               10.1107/S0567740877010164
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Cr0.938 N V0.063'
_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                   4.1465
_cell_length_b                   4.1465
_cell_length_c                   4.1465
_cell_formula_units_Z            4
_cell_volume                     71.293
_database_code_amcsd             0016824
_exptl_crystal_density_diffrn    6.143
_cod_duplicate_entry             1008958
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        '(Cr.938 V.063) N'
_cod_database_code               9014908
_amcsd_formula_title             'Cr0.9375 N V0.0625'