LMucko/crystallography-open-database huggingface dataset:
Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5
Majzlan, J.; Navrotsky, A.; McCleskey, R. B.; Alpers, C. N.; European Journal of Mineralogy 18 (2006) 175–186; doi:10.1127/0935-1221/2006/0018-0175

data_9005751
_publ_section_title
;
 Thermodynamic properties and crystal structure refinement of
 ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              175
_journal_page_last               186
_journal_paper_doi               10.1127/0935-1221/2006/0018-0175
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al1.058 Fe2.942 H36 O42 S6'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.9153
_cell_length_b                   10.9153
_cell_length_c                   17.0770
_cell_volume                     1762.031
_database_code_amcsd             0007144
_exptl_crystal_density_diffrn    2.061
_cod_original_formula_sum        'Fe2.942 Al1.058 S6 O42 H36'
_cod_database_code               9005751
Parallel intergrowths in cronstedtite-1T: determination of the degree of disorder Sample: HER Note: 1T polytype
Hybler, J.; European Journal of Mineralogy 18 (2006) 197–205; doi:10.1127/0935-1221/2006/0018-0197

data_9005752
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: HER
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.1127/0935-1221/2006/0018-0197
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Herja, Romania'
_chemical_formula_sum            'Fe3.63 H4 O9 Si1.37'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.494
_cell_length_b                   5.494
_cell_length_c                   7.090
_cell_volume                     185.334
_database_code_amcsd             0007145
_exptl_crystal_density_diffrn    3.487
_cod_original_formula_sum        'Fe3.63 Si1.37 O9 H4'
_cod_database_code               9005752
Parallel intergrowths in cronstedtite-1T: determination of the degree of disorder Sample: LOS Note: 1T polytype
Hybler, J.; European Journal of Mineralogy 18 (2006) 197–205; doi:10.1127/0935-1221/2006/0018-0197

data_9005753
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: LOS
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.1127/0935-1221/2006/0018-0197
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Lostwithiel, England'
_chemical_formula_sum            'Fe3.578 H4 O9 Si1.422'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.495
_cell_length_b                   5.495
_cell_length_c                   7.090
_cell_volume                     185.401
_database_code_amcsd             0007146
_exptl_crystal_density_diffrn    3.473
_cod_original_formula_sum        'Fe3.578 Si1.422 O9 H4'
_cod_database_code               9005753
Parallel intergrowths in cronstedtite-1T: determination of the degree of disorder Sample: ROZ Note: 1T polytype
Hybler, J.; European Journal of Mineralogy 18 (2006) 197–205; doi:10.1127/0935-1221/2006/0018-0197

data_9005754
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: ROZ
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.1127/0935-1221/2006/0018-0197
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Roznava, Slovakia'
_chemical_formula_sum            'Fe3.44 H4 O9 Si1.56'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.501
_cell_length_b                   5.501
_cell_length_c                   7.106
_cell_volume                     186.225
_database_code_amcsd             0007147
_exptl_crystal_density_diffrn    3.424
_cod_original_formula_sum        'Fe3.44 Si1.56 O9 H4'
_cod_database_code               9005754
Parallel intergrowths in cronstedtite-1T: determination of the degree of disorder Sample: LIT Note: 1T polytype
Hybler, J.; European Journal of Mineralogy 18 (2006) 197–205; doi:10.1127/0935-1221/2006/0018-0197

data_9005755
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: LIT
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.1127/0935-1221/2006/0018-0197
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Litosice, Czech Republic'
_chemical_formula_sum            'Fe3.52 H4 O9 Si1.48'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.490
_cell_length_b                   5.490
_cell_length_c                   7.086
_cell_volume                     184.959
_database_code_amcsd             0007148
_exptl_crystal_density_diffrn    3.467
_cod_original_formula_sum        'Fe3.52 Si1.48 O9 H4'
_cod_database_code               9005755
Dynamics of dehydration in stilbite-type structures; stellerite phase B Sample: Stellerite phase B
Alberti, A.; Rinaldi, R.; Vezzalini, G.; Physics and Chemistry of Minerals 2 (1978) 365–375; doi:10.1007/BF00307578

data_9005756
_publ_section_title
;
 Dynamics of dehydration in stilbite-type structures; stellerite phase B
 Sample: Stellerite phase B
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              365
_journal_page_last               375
_journal_paper_doi               10.1007/BF00307578
_journal_volume                  2
_journal_year                    1978
_chemical_formula_sum
'Al3.978 Ca1.389 H2.8 K0.014 Mg0.008 Na0.189 O36.64 Si14.022'
_chemical_name_mineral           Stellerite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.62
_cell_length_b                   17.16
_cell_length_c                   16.68
_cell_volume                     3898.436
_database_code_amcsd             0007338
_exptl_crystal_density_diffrn    1.961
_cod_original_formula_sum
'Si14.022 Al3.978 O36.64 Ca1.389 Na.189 K.014 Mg.008 H2.8'
_cod_database_code               9005756
Structure and crystal chemistry of perovskite-type MgSiO3 Sample: P = 1 bar, T = 25 C
Yagi, T.; Mao, H. K.; Bell, P. M.; Physics and Chemistry of Minerals 3 (1978) 97–110; doi:10.1007/BF00308114

data_9005757
_publ_section_title
;
 Structure and crystal chemistry of perovskite-type MgSiO3
 Sample: P = 1 bar, T = 25 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              97
_journal_page_last               110
_journal_paper_doi               10.1007/BF00308114
_journal_volume                  3
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           MgSiO3
_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                   4.780
_cell_length_b                   4.933
_cell_length_c                   6.902
_cell_formula_units_Z            4
_cell_volume                     162.747
_database_code_amcsd             0007339
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    4.097
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9005757
Crystal structure refinement and electron density distribution in diaspore Sample: Neutral atom refinement
Hill, R. J.; Physics and Chemistry of Minerals 5 (1979) 179–200; doi:10.1007/BF00307552

data_9005758
_publ_section_title
;
 Crystal structure refinement and electron density distribution in diaspore
 Sample: Neutral atom refinement
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              179
_journal_page_last               200
_journal_paper_doi               10.1007/BF00307552
_journal_volume                  5
_journal_year                    1979
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_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                   4.4007
_cell_length_b                   9.4253
_cell_length_c                   2.8452
_cell_formula_units_Z            4
_cell_volume                     118.013
_database_code_amcsd             0007340
_exptl_crystal_density_diffrn    3.376
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9005758
Crystal structure refinement and electron density distribution in diaspore Sample: Core/valence population and kappa refinement
Hill, R. J.; Physics and Chemistry of Minerals 5 (1979) 179–200; doi:10.1007/BF00307552

data_9005759
_publ_section_title
;
 Crystal structure refinement and electron density distribution in diaspore
 Sample: Core/valence population and kappa refinement
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              179
_journal_page_last               200
_journal_paper_doi               10.1007/BF00307552
_journal_volume                  5
_journal_year                    1979
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_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                   4.4007
_cell_length_b                   9.4253
_cell_length_c                   2.8452
_cell_formula_units_Z            4
_cell_volume                     118.013
_database_code_amcsd             0007341
_exptl_crystal_density_diffrn    3.376
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9005759
The high-pressure phase transformations of PbO2: an in-situ X-ray diffraction study Sample: P = 160 kbar, before laser heat, fluorite structure
Liu, L.; Physics and Chemistry of Minerals 6 (1980) 187–196; doi:10.1007/BF00309855

data_9005760
_publ_section_title
;
 The high-pressure phase transformations of PbO2:
 an in-situ X-ray diffraction study
 Sample: P = 160 kbar, before laser heat, fluorite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1007/BF00309855
_journal_volume                  6
_journal_year                    1980
_chemical_formula_sum            'O2 Pb'
_chemical_name_mineral           PbO2
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.20
_cell_length_b                   5.20
_cell_length_c                   5.20
_cell_formula_units_Z            4
_cell_volume                     140.608
_database_code_amcsd             0007342
_diffrn_ambient_pressure         1.6e+07
_exptl_crystal_density_diffrn    11.299
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Pb O2'
_cod_database_code               9005760
_amcsd_formula_title             PbO2
The high-pressure phase transformations of PbO2: an in-situ X-ray diffraction study Sample: P = 160 kbar, after laser heat, fluorite structure
Liu, L.; Physics and Chemistry of Minerals 6 (1980) 187–196; doi:10.1007/BF00309855

data_9005761
_publ_section_title
;
 The high-pressure phase transformations of PbO2:
 an in-situ X-ray diffraction study
 Sample: P = 160 kbar, after laser heat, fluorite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1007/BF00309855
_journal_volume                  6
_journal_year                    1980
_chemical_formula_sum            'O2 Pb'
_chemical_name_mineral           PbO2
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.14
_cell_length_b                   5.14
_cell_length_c                   5.14
_cell_formula_units_Z            4
_cell_volume                     135.797
_database_code_amcsd             0007343
_diffrn_ambient_pressure         1.6e+07
_exptl_crystal_density_diffrn    11.700
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Pb O2'
_cod_database_code               9005761
_amcsd_formula_title             PbO2
The high-pressure phase transformations of PbO2: an in-situ X-ray diffraction study Sample: P = 240 kbar, before laser heat, fluorite structure
Liu, L.; Physics and Chemistry of Minerals 6 (1980) 187–196; doi:10.1007/BF00309855

data_9005762
_publ_section_title
;
 The high-pressure phase transformations of PbO2:
 an in-situ X-ray diffraction study
 Sample: P = 240 kbar, before laser heat, fluorite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1007/BF00309855
_journal_volume                  6
_journal_year                    1980
_chemical_formula_sum            'O2 Pb'
_chemical_name_mineral           PbO2
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.14
_cell_length_b                   5.14
_cell_length_c                   5.14
_cell_formula_units_Z            4
_cell_volume                     135.797
_database_code_amcsd             0007344
_diffrn_ambient_pressure         2.4e+07
_exptl_crystal_density_diffrn    11.700
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Pb O2'
_cod_database_code               9005762
_amcsd_formula_title             PbO2
Structural investigations of polycrystalline diaspore samples by x-ray powder diffraction Note: sample #1
Klug, A.; Farkas, L.; Physics and Chemistry of Minerals 7 (1981) 138–140; doi:10.1007/BF00308231

data_9005763
_publ_section_title
;
 Structural investigations of polycrystalline diaspore samples
 by x-ray powder diffraction
 Note: sample #1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              138
_journal_page_last               140
_journal_paper_doi               10.1007/BF00308231
_journal_volume                  7
_journal_year                    1981
_chemical_compound_source
'from the Ural Mts., USSR, associated with anatase'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_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_formula_units_Z            4
_cell_length_a                   4.4036
_cell_length_b                   9.4286
_cell_length_c                   2.8459
_cell_volume                     118.161
_database_code_amcsd             0007345
_exptl_crystal_density_diffrn    3.372
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9005763
Structural investigations of polycrystalline diaspore samples by x-ray powder diffraction Note: sample #2
Klug, A.; Farkas, L.; Physics and Chemistry of Minerals 7 (1981) 138–140; doi:10.1007/BF00308231

data_9005764
_publ_section_title
;
 Structural investigations of polycrystalline diaspore samples
 by x-ray powder diffraction
 Note: sample #2
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              138
_journal_page_last               140
_journal_paper_doi               10.1007/BF00308231
_journal_volume                  7
_journal_year                    1981
_chemical_compound_source
'from the Ural Mts., USSR, associated with anatase and rutile'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_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_formula_units_Z            4
_cell_length_a                   4.4035
_cell_length_b                   9.4269
_cell_length_c                   2.8454
_cell_volume                     118.116
_database_code_amcsd             0007346
_exptl_crystal_density_diffrn    3.373
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9005764
Structural investigations of polycrystalline diaspore samples by x-ray powder diffraction Note: sample #3
Klug, A.; Farkas, L.; Physics and Chemistry of Minerals 7 (1981) 138–140; doi:10.1007/BF00308231

data_9005765
_publ_section_title
;
 Structural investigations of polycrystalline diaspore samples
 by x-ray powder diffraction
 Note: sample #3
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              138
_journal_page_last               140
_journal_paper_doi               10.1007/BF00308231
_journal_volume                  7
_journal_year                    1981
_chemical_compound_source
'from Viet-Nam, associated with hematite, ilmenite and chamosite'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_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_formula_units_Z            4
_cell_length_a                   4.4027
_cell_length_b                   9.4273
_cell_length_c                   2.8464
_cell_volume                     118.141
_database_code_amcsd             0007347
_exptl_crystal_density_diffrn    3.373
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9005765
Structural investigations of polycrystalline diaspore samples by x-ray powder diffraction Note: sample #4 Locality: from Nezsa, Hungary, associated with kaolinite, anatase and goethite
Klug, A.; Farkas, L.; Physics and Chemistry of Minerals 7 (1981) 138–140; doi:10.1007/BF00308231

data_9005766
_publ_section_title
;Structural investigations of polycrystalline diaspore samples by x-ray powder
 diffraction Note: sample #4 Locality: from Nezsa, Hungary, associated with
 kaolinite, anatase and goethite
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              138
_journal_page_last               140
_journal_paper_doi               10.1007/BF00308231
_journal_volume                  7
_journal_year                    1981
_chemical_compound_source
'from Nezsa, Hungary, associated with kaolinite, anatase and goethite'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_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_formula_units_Z            4
_cell_length_a                   4.4043
_cell_length_b                   9.4296
_cell_length_c                   2.8465
_cell_volume                     118.217
_database_code_amcsd             0007348
_exptl_crystal_density_diffrn    3.370
_cod_original_formula_sum        'Al O2 H'
_cod_database_code               9005766
Structure and lattice vibrations of Mg-Al spinel solid solution Sample: Stoichiometric MgO.Al2O3
Ishii, M.; Hiraishi, J.; Yamanaka, T.; Physics and Chemistry of Minerals 8 (1982) 64–68; doi:10.1007/BF00309015

data_9005767
_publ_section_title
;
 Structure and lattice vibrations of Mg-Al spinel solid solution
 Sample: Stoichiometric MgO.Al2O3
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              64
_journal_page_last               68
_journal_paper_doi               10.1007/BF00309015
_journal_volume                  8
_journal_year                    1982
_chemical_formula_sum            'Al2 Mg O4'
_chemical_name_mineral           Spinel
_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                   8.0806
_cell_length_b                   8.0806
_cell_length_c                   8.0806
_cell_formula_units_Z            8
_cell_volume                     527.632
_database_code_amcsd             0007349
_exptl_crystal_density_diffrn    3.582
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg Al2 O4'
_cod_database_code               9005767