LMucko/crystallography-open-database huggingface dataset:
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 868 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007005
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 868 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.12940
_cell_length_b                   5.12940
_cell_length_c                   14.0271
_cell_formula_units_Z            6
_cell_volume                     319.618
_database_code_amcsd             0008590
_diffrn_ambient_temperature      1141.15
_exptl_crystal_density_diffrn    4.817
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007005
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 893 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007006
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 893 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.13122
_cell_length_b                   5.13122
_cell_length_c                   14.0301
_cell_formula_units_Z            6
_cell_volume                     319.914
_database_code_amcsd             0008591
_diffrn_ambient_temperature      1166.15
_exptl_crystal_density_diffrn    4.812
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007006
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 918 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007007
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 918 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.13336
_cell_length_b                   5.13336
_cell_length_c                   14.0327
_cell_formula_units_Z            6
_cell_volume                     320.240
_database_code_amcsd             0008592
_diffrn_ambient_temperature      1191.15
_exptl_crystal_density_diffrn    4.807
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007007
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 945 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007008
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 945 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.13530
_cell_length_b                   5.13530
_cell_length_c                   14.0372
_cell_formula_units_Z            6
_cell_volume                     320.585
_database_code_amcsd             0008593
_diffrn_ambient_temperature      1218.15
_exptl_crystal_density_diffrn    4.802
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007008
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 994 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007009
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 994 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.13927
_cell_length_b                   5.13927
_cell_length_c                   14.0457
_cell_formula_units_Z            6
_cell_volume                     321.275
_database_code_amcsd             0008594
_diffrn_ambient_temperature      1267.15
_exptl_crystal_density_diffrn    4.792
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007009
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 893 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007010
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 893 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.13220
_cell_length_b                   5.13220
_cell_length_c                   14.0317
_cell_formula_units_Z            6
_cell_volume                     320.072
_database_code_amcsd             0008595
_diffrn_ambient_temperature      1166.15
_exptl_crystal_density_diffrn    4.810
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007010
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 793 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007011
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 793 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.12512
_cell_length_b                   5.12512
_cell_length_c                   14.0236
_cell_formula_units_Z            6
_cell_volume                     319.006
_database_code_amcsd             0008596
_diffrn_ambient_temperature      1066.15
_exptl_crystal_density_diffrn    4.826
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007011
Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 592 C
Harrison, R. J.; Redfern, S. A. T.; Physics and Chemistry of Minerals 28 (2001) 399–412; doi:10.1007/s002690100167

data_9007012
_publ_section_title
;
 Short- and long-range ordering in the ilmenite-hematite solid solution
 Sample: ilm65, T = 592 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1007/s002690100167
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe1.35 O3 Ti0.65'
_chemical_name_mineral           Ilmenite
_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                   5.11249
_cell_length_b                   5.11249
_cell_length_c                   14.0019
_cell_formula_units_Z            6
_cell_volume                     316.944
_database_code_amcsd             0008597
_diffrn_ambient_temperature      865.15
_exptl_crystal_density_diffrn    4.857
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Fe1.35 Ti.65) O3'
_cod_database_code               9007012
The charge density distribution and antiferromagnetic properties of azurite Cu3[CO3]2(OH)2 Note: O1 x-coordinate altered
Belokoneva, E. L.; Gubina, Y. K.; Forsyth, J. B.; Physics and Chemistry of Minerals 28 (2001) 498–507; doi:10.1007/s002690100176

data_9007013
_publ_section_title
;
 The charge density distribution and antiferromagnetic properties of
 azurite Cu3[CO3]2(OH)2
 Note: O1 x-coordinate altered
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              498
_journal_page_last               507
_journal_paper_doi               10.1007/s002690100176
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'C2 H2 Cu3 O8'
_chemical_name_mineral           Azurite
_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                 92.41
_cell_angle_gamma                90
_cell_length_a                   5.011
_cell_length_b                   5.850
_cell_length_c                   10.353
_cell_formula_units_Z            2
_cell_volume                     303.223
_database_code_amcsd             0008598
_exptl_crystal_density_diffrn    3.775
_cod_original_formula_sum        'Cu3 C2 O8 H2'
_cod_database_code               9007013
Microsommite: crystal chemistry, phase transitions, Ising model and Monte Carlo simulations
Bonaccorsi, E.; Merlino, S.; Pasero, M.; Macedonio, G.; Physics and Chemistry of Minerals 28 (2001) 509–522; doi:10.1007/s002690100179

data_9007014
_publ_section_title
;
 Microsommite: crystal chemistry, phase transitions,
 Ising model and Monte Carlo simulations
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              509
_journal_page_last               522
_journal_paper_doi               10.1007/s002690100179
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Al9 Ca3 Cl3 K3.36 Na5.64 O42 S1.5 Si9'
_chemical_name_mineral           Microsommite
_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                   22.161
_cell_length_b                   22.161
_cell_length_c                   5.358
_cell_volume                     2278.831
_database_code_amcsd             0008599
_exptl_crystal_density_diffrn    2.482
_cod_original_cell_volume        2278.830
_cod_original_formula_sum        'K3.36 Na5.64 Ca3 S1.5 O42 Al9 Si9 Cl3'
_cod_database_code               9007014
AFM observations and simulations of jarosite growth at the molecular scale: probing the basis for the incorporation of foreign ions into jarosite as a storage mineral
Becker, U.; Gasharova, B.; Physics and Chemistry of Minerals 28 (2001) 545–556; doi:10.1007/s002690100188

data_9007015
_publ_section_title
;
 AFM observations and simulations of jarosite growth at the molecular scale:
 probing the basis for the incorporation of foreign ions into jarosite
 as a storage mineral
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              545
_journal_page_last               556
_journal_paper_doi               10.1007/s002690100188
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Fe2.88 H5.83 K0.81 O13.64 S2'
_chemical_name_mineral           Jarosite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3110
_cell_length_b                   7.3110
_cell_length_c                   17.175
_cell_formula_units_Z            3
_cell_volume                     795.025
_database_code_amcsd             0008600
_exptl_crystal_density_diffrn    3.012
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K.81 H5.83 Fe2.88 S2 O13.64'
_cod_database_code               9007015
Molecular dynamics simulations of the phase transition between low-temperature and high-temperature clinoenstatites Sample: from Smyth and Burnham, 1972
Shimobayashi, N.; Miyake, A.; Kitamura, M.; Miura, E.; Physics and Chemistry of Minerals 28 (2001) 591–599; doi:10.1007/s002690100192

data_9007016
_publ_section_title
;
 Molecular dynamics simulations of the phase transition
 between low-temperature and high-temperature clinoenstatites
 Sample: from Smyth and Burnham, 1972
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              591
_journal_page_last               599
_journal_paper_doi               10.1007/s002690100192
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Clinohypersthene
_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                 109.91
_cell_angle_gamma                90
_cell_length_a                   9.869
_cell_length_b                   9.059
_cell_length_c                   5.334
_cell_formula_units_Z            8
_cell_volume                     448.373
_database_code_amcsd             0008601
_exptl_crystal_density_diffrn    2.974
_cod_original_cell_volume        448.374
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9007016
Structure and compressibility of synthetic ZnAl2O4 (gahnite) under high-pressure conditions, from synchrotron X-ray powder diffraction Sample: P = 0 GPa
Levy, D.; Pavese, A.; Sani, A.; Pischedda, V.; Physics and Chemistry of Minerals 28 (2001) 612–618; doi:10.1007/s002690100194

data_9007017
_publ_section_title
;
 Structure and compressibility of synthetic ZnAl2O4 (gahnite) under
 high-pressure conditions, from synchrotron X-ray powder diffraction
 Sample: P = 0 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              612
_journal_page_last               618
_journal_paper_doi               10.1007/s002690100194
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Al2 O4 Zn'
_chemical_name_mineral           Gahnite
_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                   8.09117
_cell_length_b                   8.09117
_cell_length_c                   8.09117
_cell_formula_units_Z            8
_cell_volume                     529.705
_database_code_amcsd             0008602
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    4.598
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Zn Al2 O4'
_cod_database_code               9007017
Structure and compressibility of synthetic ZnAl2O4 (gahnite) under high-pressure conditions, from synchrotron X-ray powder diffraction Sample: P = 0.3 GPa
Levy, D.; Pavese, A.; Sani, A.; Pischedda, V.; Physics and Chemistry of Minerals 28 (2001) 612–618; doi:10.1007/s002690100194

data_9007018
_publ_section_title
;
 Structure and compressibility of synthetic ZnAl2O4 (gahnite) under
 high-pressure conditions, from synchrotron X-ray powder diffraction
 Sample: P = 0.3 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              612
_journal_page_last               618
_journal_paper_doi               10.1007/s002690100194
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Al2 O4 Zn'
_chemical_name_mineral           Gahnite
_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                   8.08843
_cell_length_b                   8.08843
_cell_length_c                   8.08843
_cell_formula_units_Z            8
_cell_volume                     529.167
_database_code_amcsd             0008603
_diffrn_ambient_pressure         3e+05
_exptl_crystal_density_diffrn    4.603
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Zn Al2 O4'
_cod_database_code               9007018
Structure and compressibility of synthetic ZnAl2O4 (gahnite) under high-pressure conditions, from synchrotron X-ray powder diffraction Sample: P = 0.6 GPa
Levy, D.; Pavese, A.; Sani, A.; Pischedda, V.; Physics and Chemistry of Minerals 28 (2001) 612–618; doi:10.1007/s002690100194

data_9007019
_publ_section_title
;
 Structure and compressibility of synthetic ZnAl2O4 (gahnite) under
 high-pressure conditions, from synchrotron X-ray powder diffraction
 Sample: P = 0.6 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              612
_journal_page_last               618
_journal_paper_doi               10.1007/s002690100194
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Al2 O4 Zn'
_chemical_name_mineral           Gahnite
_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                   8.08318
_cell_length_b                   8.08318
_cell_length_c                   8.08318
_cell_formula_units_Z            8
_cell_volume                     528.137
_database_code_amcsd             0008604
_diffrn_ambient_pressure         6e+05
_exptl_crystal_density_diffrn    4.612
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Zn Al2 O4'
_cod_database_code               9007019
Structure and compressibility of synthetic ZnAl2O4 (gahnite) under high-pressure conditions, from synchrotron X-ray powder diffraction Sample: P = 0.8 GPa
Levy, D.; Pavese, A.; Sani, A.; Pischedda, V.; Physics and Chemistry of Minerals 28 (2001) 612–618; doi:10.1007/s002690100194

data_9007020
_publ_section_title
;
 Structure and compressibility of synthetic ZnAl2O4 (gahnite) under
 high-pressure conditions, from synchrotron X-ray powder diffraction
 Sample: P = 0.8 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              612
_journal_page_last               618
_journal_paper_doi               10.1007/s002690100194
_journal_volume                  28
_journal_year                    2001
_chemical_formula_sum            'Al2 O4 Zn'
_chemical_name_mineral           Gahnite
_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                   8.07922
_cell_length_b                   8.07922
_cell_length_c                   8.07922
_cell_formula_units_Z            8
_cell_volume                     527.361
_database_code_amcsd             0008605
_diffrn_ambient_pressure         8e+05
_exptl_crystal_density_diffrn    4.619
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Zn Al2 O4'
_cod_database_code               9007020