LMucko/crystallography-open-database huggingface dataset:
High-pressure and high-temperature crystal chemistry of beryllium oxide Note: T = 1073 K
Hazen, R. M.; Finger, L. W.; Journal of Applied Physics 59 (1986) 3728–3733; doi:10.1063/1.336756

data_9014809
_publ_section_title
;
 High-pressure and high-temperature crystal chemistry of beryllium oxide
 Note: T = 1073 K
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              3728
_journal_page_last               3733
_journal_paper_doi               10.1063/1.336756
_journal_volume                  59
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Be O'
_chemical_name_mineral           Bromellite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.714
_cell_length_b                   2.714
_cell_length_c                   4.405
_cell_formula_units_Z            2
_cell_volume                     28.099
_database_code_amcsd             0019189
_exptl_crystal_density_diffrn    2.956
_cod_database_code               9014809
High-pressure structural studies of eskolaite by means of single-crystal X-ray diffraction Note: P = 8.1 GPa
Kantor, A.; Kantor, I.; Merlini, M.; Glazyrin, K.; Prescher, C.; Hanfland, M.; Dubrovinsky, L.; American Mineralogist 97 (2012) 1764–1770; doi:10.2138/am.2012.4103

data_9014810
_publ_section_title
;
 High-pressure structural studies of eskolaite by means of single-crystal X-ray diffraction
 Note: P = 8.1 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1764
_journal_page_last               1770
_journal_paper_doi               10.2138/am.2012.4103
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr2 O3'
_chemical_name_mineral           Eskolaite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.8949
_cell_length_b                   4.8949
_cell_length_c                   13.432
_cell_volume                     278.714
_exptl_crystal_density_diffrn    5.433
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9014810
The crystal structure of the molecular addition compound xenon difluoride - xenon tetrafluoride
Burns, J.; Ellison, R.; Levy, H.; Acta Crystallographica 18 (1965) 11–16; doi:10.1107/S0365110X65000038

data_9014811
_publ_section_title
;
 The crystal structure of the molecular addition compound xenon difluoride
 - xenon tetrafluoride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica'
_journal_page_first              11
_journal_page_last               16
_journal_paper_doi               10.1107/S0365110X65000038
_journal_volume                  18
_journal_year                    1965
_chemical_formula_sum            'F6 Xe2'
_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                 92.67
_cell_angle_gamma                90
_cell_length_a                   6.64
_cell_length_b                   7.33
_cell_length_c                   6.40
_cell_formula_units_Z            2
_cell_volume                     311.158
_database_code_amcsd             0016029
_exptl_crystal_density_diffrn    4.019
_cod_duplicate_entry             1008087
_cod_original_formula_sum        'Xe F3'
_cod_database_code               9014811
_amcsd_formula_title             'F6 Xe2'
Rietveld refinement of two fluoro-hydroxy-zircons
Valéro, R.; Paillaud, J. L.; Durand, B.; Guth, J. L.; Chopin, T.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 735–743; doi:10.1016/S0992-4361(99)80013-7

data_9014812
_publ_section_title
;
 Rietveld refinement of two fluoro-hydroxy-zircons
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   10-11
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              735
_journal_page_last               743
_journal_paper_doi               10.1016/S0992-4361(99)80013-7
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'F1.8 O2.2 Si0.305 Zr'
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.64025(3)
_cell_length_b                   6.64025(3)
_cell_length_c                   5.92625(6)
_cell_volume                     261.306
_database_code_amcsd             0012624
_exptl_crystal_density_diffrn    4.301
_cod_duplicate_entry             1004026
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Zr Si.305 (O2.2 F1.8)'
_cod_database_code               9014812
_amcsd_formula_title             'F1.8 H0.98 O2.2 Si0.305 Zr'
Mathematical Modeling of the structures and bulk moduli of TX2 quartz and cristobalite structure types, T = C, Si, Ge and X = O, S
Gibbs, G. V.; Boisen, M. B.; Downs, R. T.; Lasaga, A. C.; Materials Research Society Symposia Proceedings 121 (1988) 155–165; doi:10.1557/PROC-121-155

data_9014813
_publ_section_title
;
 Mathematical Modeling of the structures and bulk moduli of TX2 quartz
 and cristobalite structure types, T = C, Si, Ge and X = O, S
;
_journal_name_full
'Materials Research Society Symposia Proceedings'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1557/PROC-121-155
_journal_volume                  121
_journal_year                    1988
_chemical_compound_source        'theoretical, cristobalite structure'
_chemical_formula_sum            'C S2'
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.232
_cell_length_b                   5.232
_cell_length_c                   6.126
_cell_formula_units_Z            4
_cell_volume                     167.692
_database_code_amcsd             0018757
_exptl_crystal_density_diffrn    3.016
_cod_struct_determination_method theoretical
_cod_database_code               9014813
_amcsd_formula_title             CS2
Sali complessi contenenti atomi o gruppi coordinati di specie diversa. Complessi a numero di coordinazione 6.-I. I sali (N H4)2 (V F5(H2 O)), (Rb2 (V F5 (H2 O)), Tl2 (Cr F5 (H2 O)) _cod_database_code 1010139
Pirani, R.; Gazzetta Chimica Italiana 62 (1932) 380–387; doi:

data_9014814
_publ_section_title
;
 Sali complessi contenenti atomi o gruppi coordinati di specie diversa.
 Complessi a numero di coordinazione 6.-I. I sali (N H4)2 (V F5(H2 O)),
 (Rb2 (V F5 (H2 O)), Tl2 (Cr F5 (H2 O))
 _cod_database_code 1010139
;
_journal_name_full               'Gazzetta Chimica Italiana'
_journal_page_first              380
_journal_page_last               387
_journal_volume                  62
_journal_year                    1932
_chemical_formula_sum            'F4.98 N2 O1.02 V'
_space_group_IT_number           202
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.42
_cell_length_b                   8.42
_cell_length_c                   8.42
_cell_formula_units_Z            4
_cell_volume                     596.948
_database_code_amcsd             0017069
_exptl_crystal_density_diffrn    2.113
_cod_duplicate_entry             1010139
_cod_original_sg_symbol_H-M      'F m 3'
_cod_original_formula_sum        'N2 V (F4.98 O1.02)'
_cod_database_code               9014814
_amcsd_formula_title             'F5 H10 N2 O V'
Mathematical Modeling of the structures and bulk moduli of TX2 quartz and cristobalite structure types, T = C, Si, Ge and X = O, S
Gibbs, G. V.; Boisen, M. B.; Downs, R. T.; Lasaga, A. C.; Materials Research Society Symposia Proceedings 121 (1988) 155–165; doi:10.1557/PROC-121-155

data_9014815
_publ_section_title
;
 Mathematical Modeling of the structures and bulk moduli of TX2 quartz
 and cristobalite structure types, T = C, Si, Ge and X = O, S
;
_journal_name_full
'Materials Research Society Symposia Proceedings'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1557/PROC-121-155
_journal_volume                  121
_journal_year                    1988
_chemical_compound_source        'theoretical, quartz structure'
_chemical_formula_sum            'Ge O2'
_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                   5.114
_cell_length_b                   5.114
_cell_length_c                   5.426
_cell_formula_units_Z            3
_cell_volume                     122.894
_database_code_amcsd             0018750
_exptl_crystal_density_diffrn    4.240
_cod_struct_determination_method theoretical
_cod_database_code               9014815
_amcsd_formula_title             GeO2
Structural relaxation in tetrahedrally coordinated Co2+ along the gahnite-Co-aluminate spinel solid solution Note: inversion parameter = 0.049, Co content = 0.75 apfu
Ardit, M.; Cruciani, G.; Dondi, M.; American Mineralogist 97 (2012) 1394–1401; doi:10.2138/am.2012.4093

data_9014816
_publ_section_title
;
 Structural relaxation in tetrahedrally coordinated Co2+ along
 the gahnite-Co-aluminate spinel solid solution
 Note: inversion parameter = 0.049, Co content = 0.75 apfu
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1394
_journal_page_last               1401
_journal_paper_doi               10.2138/am.2012.4093
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Co0.75 O4 Zn0.25'
_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                   8.10011
_cell_length_b                   8.10011
_cell_length_c                   8.10011
_cell_formula_units_Z            8
_cell_volume                     531.463
_database_code_amcsd             0019262
_exptl_crystal_density_diffrn    4.462
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Zn.25 Co.75 Al2 O4'
_cod_database_code               9014816
_amcsd_formula_title             Zn.25Co.75Al2O4
Li/H topotactic exchange on beta-Li(1-x) Nb(1-x) Wx O3 (O <= x <= 0.5): the series H(1-x)Nb(1-x)WxO3 _cod_database_code 1000279
Fourquet, J.; Gillet, P.; Le, B.; Materials Research Bulletin 23 (1988) 1253–1260; doi:10.1016/0025-5408(88)90113-4

data_9014817
_publ_section_title
;
 Li/H topotactic exchange on beta-Li(1-x) Nb(1-x) Wx O3 (O <= x <= 0.5):
 the series H(1-x)Nb(1-x)WxO3
 _cod_database_code 1000279
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1253
_journal_page_last               1260
_journal_paper_doi               10.1016/0025-5408(88)90113-4
_journal_volume                  23
_journal_year                    1988
_chemical_formula_sum            'Nb0.6 O3 W0.4'
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.5875
_cell_length_b                   7.5875
_cell_length_c                   7.5875
_cell_formula_units_Z            8
_cell_volume                     436.814
_database_code_amcsd             0014339
_exptl_crystal_density_diffrn    5.391
_cod_duplicate_entry             1000279
_cod_original_sg_symbol_H-M      'I m 3'
_cod_original_formula_sum        '(Nb.6 W.4) O3'
_cod_database_code               9014817
_amcsd_formula_title             'H0.6 Nb0.6 O3 W0.4'
The role of hydrogen bonding in the crystal structures of zinc phosphate hydrates Note: alpha-hopeite
Herschke, L.; Enkelmann, V.; Lieberwirth, I.; Wenger, G.; Chemistry - A European Journal 10 (2004) 2795–2803; doi:10.1002/chem.200305693

data_9014818
_publ_section_title
;
 The role of hydrogen bonding in the crystal structures of zinc phosphate hydrates
 Note: alpha-hopeite
;
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              2795
_journal_page_last               2803
_journal_paper_doi               10.1002/chem.200305693
_journal_volume                  10
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H8 O12 P2 Zn3'
_chemical_name_mineral           Hopeite
_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                   5.0135
_cell_length_b                   10.6044
_cell_length_c                   18.2828
_cell_formula_units_Z            4
_cell_volume                     972.008
_database_code_amcsd             0019555
_exptl_crystal_density_diffrn    3.131
_cod_original_formula_sum        'Zn3 O12 P2 H8'
_cod_database_code               9014818
High-pressure study of a natural cancrinite Note: P = 0.0001 GPa (P-DAC)
Lotti, P.; Gatta, G. D.; Rotiroti, N.; Camara, F.; American Mineralogist 97 (2012) 872–882; doi:10.2138/am.2012.4039

data_9014819
_publ_section_title
;
 High-pressure study of a natural cancrinite
 Note: P = 0.0001 GPa (P-DAC)
;
_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                   12.620
_cell_length_b                   12.620
_cell_length_c                   5.083
_cell_volume                     701.083
_database_code_amcsd             0019025
_exptl_crystal_density_diffrn    2.494
_cod_original_formula_sum        'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cod_database_code               9014819
Effects of temperature and pressure on the crystal structure of ferromagnesian olivine T = 600 deg C, P = 1 atm
Hazen, R. M.; American Mineralogist 62 (1977) 286–295; doi:

data_9014820
_publ_section_title
;
 Effects of temperature and pressure on the crystal structure of ferromagnesian
 olivine
 T = 600 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                   4.822
_cell_length_b                   10.460
_cell_length_c                   6.101
_cell_formula_units_Z            4
_cell_volume                     307.723
_database_code_amcsd             0000572
_exptl_crystal_density_diffrn    3.885
_cod_original_formula_sum        '(Fe1.1 Mg.75 Mn.15) Si O4'
_cod_database_code               9014820
Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 120 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_9014821
_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 750 C
 Annealing time = 120 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                   8.1479
_cell_length_b                   8.1479
_cell_length_c                   8.1479
_cell_formula_units_Z            8
_cell_volume                     540.925
_database_code_amcsd             0019305
_exptl_crystal_density_diffrn    3.770
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Al1.61 Mg1.001 Fe.389) O4'
_cod_database_code               9014821
Structural relations and pseudosymmetries in the andorite homologous series
Nespolo, M.; Ozawa, T.; Kawasaki, Y.; Sugiyama, K.; Journal of Mineralogical and Petrological Sciences 107 (2012) 226–243; doi:10.2465/jmps.120730

data_9014822
_publ_section_title
;
 Structural relations and pseudosymmetries in the andorite homologous series
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              226
_journal_page_last               243
_journal_paper_doi               10.2465/jmps.120730
_journal_volume                  107
_journal_year                    2012
_chemical_compound_source        'Oura mine, San Jose, Bolivia'
_chemical_formula_sum            'Ag Pb S6 Sb3'
_chemical_name_mineral           'Andorite IV'
_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                 90.008
_cell_angle_gamma                90
_cell_length_a                   19.1686
_cell_length_b                   17.160
_cell_length_c                   13.042
_cell_formula_units_Z            16
_cell_volume                     4289.946
_database_code_amcsd             0019736
_exptl_crystal_density_diffrn    5.405
_cod_original_cell_volume        4289.947
_cod_original_formula_sum        'Ag Pb Sb3 S6'
_cod_database_code               9014822
Crystal structure determination and Rietveld refinement of rosasite and mcguinnessite
Perchiazzi, N.; Zeitschrift fur Kristallographie Supplement 23 (2006) 505–510; doi:

data_9014823
_publ_section_title
;
 Crystal structure determination and Rietveld refinement of rosasite
 and mcguinnessite
;
_journal_name_full               'Zeitschrift fur Kristallographie Supplement'
_journal_page_first              505
_journal_page_last               510
_journal_volume                  23
_journal_year                    2006
_chemical_compound_source        'Ojuela mine, Durango, Mexico'
_chemical_formula_sum            'C H2 Cu1.2 O5 Zn0.8'
_chemical_name_mineral           Rosasite
_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                 110.262
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8976
_cell_length_b                   9.3705
_cell_length_c                   3.1623
_cell_volume                     358.536
_database_code_amcsd             0011132
_exptl_crystal_density_diffrn    4.124
_cod_original_formula_sum        'Cu1.2 Zn.8 C O5 H2'
_cod_database_code               9014823
High-pressure structural studies of eskolaite by means of single-crystal X-ray diffraction Note: P = 50.2 GPa
Kantor, A.; Kantor, I.; Merlini, M.; Glazyrin, K.; Prescher, C.; Hanfland, M.; Dubrovinsky, L.; American Mineralogist 97 (2012) 1764–1770; doi:10.2138/am.2012.4103

data_9014824
_publ_section_title
;
 High-pressure structural studies of eskolaite by means of single-crystal X-ray diffraction
 Note: P = 50.2 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1764
_journal_page_last               1770
_journal_paper_doi               10.2138/am.2012.4103
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr2 O3'
_chemical_name_mineral           Eskolaite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.690
_cell_length_b                   4.690
_cell_length_c                   12.972
_cell_volume                     247.106
_exptl_crystal_density_diffrn    6.128
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item and updating the space group
 information.

 Antanas Vaitkus,
 2018-01-15
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9014824
Crystal chemistry of RE(CO3)OH
Tahara, T.; Nakai, I.; Miyawaki, R.; Matsubara, S.; Zeitschrift fur Kristallographie 222 (2007) 326–334; doi:

data_9014825
_publ_section_title
;
 Crystal chemistry of RE(CO3)OH
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              326
_journal_page_last               334
_journal_volume                  222
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H O4 Y'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9591
_cell_length_b                   4.8141
_cell_length_c                   8.4722
_cell_volume                     283.834
_database_code_amcsd             0019385
_exptl_crystal_density_diffrn    3.883
_cod_original_formula_sum        'Y C (O4 H)'
_cod_database_code               9014825
_amcsd_formula_title             Y(CO3)OH