LMucko/crystallography-open-database huggingface dataset:
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: Sample Mg0.00Fe1.00
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017858
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: Sample Mg0.00Fe1.00
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H2 O5 S'
_chemical_name_mineral           Szomolnokite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.612
_cell_angle_gamma                90
_cell_length_a                   7.0862
_cell_length_b                   7.5545
_cell_length_c                   7.7801
_cell_formula_units_Z            4
_cell_volume                     365.629
_database_code_amcsd             0021012
_exptl_crystal_density_diffrn    3.087
_cod_data_source_file            inputs/fixed/split/05875.cif
_cod_data_source_block           05875
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017858
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: T = -80 C
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017859
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -80 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg O5 S'
_chemical_name_mineral           Kieserite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.884
_cell_angle_gamma                90
_cell_length_a                   6.8815
_cell_length_b                   7.6534
_cell_length_c                   7.6172
_cell_formula_units_Z            4
_cell_volume                     354.596
_database_code_amcsd             0021013
_diffrn_ambient_temperature      193.15
_exptl_crystal_density_diffrn    2.592
_cod_data_source_file            inputs/fixed/split/05876.cif
_cod_data_source_block           05876
_cod_original_formula_sum        'Mg S O5 H2'
_cod_database_code               9017859
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: T = -160 C
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017860
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -160 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg O5 S'
_chemical_name_mineral           Kieserite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.792
_cell_angle_gamma                90
_cell_length_a                   6.8648
_cell_length_b                   7.6684
_cell_length_c                   7.6055
_cell_formula_units_Z            4
_cell_volume                     354.185
_database_code_amcsd             0021014
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    2.595
_cod_data_source_file            inputs/fixed/split/05877.cif
_cod_data_source_block           05877
_cod_original_formula_sum        'Mg S O5 H2'
_cod_database_code               9017860
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: T = -80 C
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017861
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -80 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H2 O5 S'
_chemical_name_mineral           Szomolnokite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.454
_cell_angle_gamma                90
_cell_length_a                   7.0580
_cell_length_b                   7.5663
_cell_length_c                   7.7576
_cell_formula_units_Z            4
_cell_volume                     364.234
_database_code_amcsd             0021015
_diffrn_ambient_temperature      193.15
_exptl_crystal_density_diffrn    3.099
_cod_data_source_file            inputs/fixed/split/05878.cif
_cod_data_source_block           05878
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017861
Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O, with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy under ambient and martian temperature conditions Note: T = -160 C
Talla, D.; Wildner, M.; American Mineralogist 104 (2019) 1732–1749; doi:

data_9017862
_publ_section_title
;
 Investigation of the kieserite-szomolnokite solid-solution series, (Mg,Fe)SO4*H2O,
 with relevance to Mars: Crystal chemistry, FTIR, and Raman spectroscopy
 under ambient and martian temperature conditions
 Note: T = -160 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1732
_journal_page_last               1749
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H2 O5 S'
_chemical_name_mineral           Szomolnokite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.368
_cell_angle_gamma                90
_cell_length_a                   7.0404
_cell_length_b                   7.5756
_cell_length_c                   7.7450
_cell_formula_units_Z            4
_cell_volume                     363.476
_database_code_amcsd             0021016
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    3.105
_cod_data_source_file            inputs/fixed/split/05879.cif
_cod_data_source_block           05879
_cod_original_formula_sum        'Fe S O5 H2'
_cod_database_code               9017862
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017863
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg O5 S'
_chemical_name_mineral           Kieserite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.002
_cell_angle_gamma                90
_cell_length_a                   6.9103
_cell_formula_units_Z            4
_cell_length_b                   7.634
_cell_length_c                   7.643
_cell_volume                     355.992
_database_code_amcsd             0020991
_exptl_crystal_density_diffrn    2.582
_cod_data_source_file            inputs/fixed/split/05882.cif
_cod_data_source_block           05882
_cod_original_formula_sum        'Mg S O5 H2'
_cod_database_code               9017863
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017864
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg0.764 Ni0.236 O5 S'
_chemical_name_mineral           Kieserite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.984
_cell_angle_gamma                90
_cell_length_a                   6.8909
_cell_formula_units_Z            4
_cell_length_b                   7.6222
_cell_length_c                   7.5920
_cell_volume                     352.137
_database_code_amcsd             0020992
_exptl_crystal_density_diffrn    2.763
_cod_data_source_file            inputs/fixed/split/05883.cif
_cod_data_source_block           05883
_cod_original_formula_sum        '(Ni.236 Mg.764) S O5 H2'
_cod_database_code               9017864
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017865
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg0.475 Ni0.525 O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.842
_cell_angle_gamma                90
_cell_length_a                   6.8586
_cell_formula_units_Z            4
_cell_length_b                   7.6202
_cell_length_c                   7.5448
_cell_volume                     348.674
_database_code_amcsd             0020993
_exptl_crystal_density_diffrn    2.980
_cod_data_source_file            inputs/fixed/split/05884.cif
_cod_data_source_block           05884
_cod_original_formula_sum        '(Ni.525 Mg.475) S O5 H2'
_cod_database_code               9017865
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017866
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Mg0.241 Ni0.759 O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.804
_cell_angle_gamma                90
_cell_length_a                   6.8446
_cell_formula_units_Z            4
_cell_length_b                   7.6144
_cell_length_c                   7.5018
_cell_volume                     345.837
_database_code_amcsd             0020994
_exptl_crystal_density_diffrn    3.159
_cod_data_source_file            inputs/fixed/split/05885.cif
_cod_data_source_block           05885
_cod_original_formula_sum        '(Ni.759 Mg.241) S O5 H2'
_cod_database_code               9017866
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017867
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.749
_cell_angle_gamma                90
_cell_length_a                   6.8290
_cell_formula_units_Z            4
_cell_length_b                   7.6047
_cell_length_c                   7.4626
_cell_volume                     342.981
_database_code_amcsd             0020995
_exptl_crystal_density_diffrn    3.346
_cod_data_source_file            inputs/fixed/split/05886.cif
_cod_data_source_block           05886
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017867
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars Note: T = 0 C
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017868
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
 Note: T = 0 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.724
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8252
_cell_length_b                   7.6070
_cell_length_c                   7.4587
_cell_volume                     342.794
_database_code_amcsd             0020996
_diffrn_ambient_temperature      273.15
_exptl_crystal_density_diffrn    3.348
_cod_data_source_file            inputs/fixed/split/05887.cif
_cod_data_source_block           05887
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017868
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars Note: T = -80 C
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017869
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
 Note: T = -80 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.629
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8115
_cell_length_b                   7.6122
_cell_length_c                   7.4444
_cell_volume                     341.980
_database_code_amcsd             0020997
_diffrn_ambient_temperature      193.15
_exptl_crystal_density_diffrn    3.356
_cod_data_source_file            inputs/fixed/split/05888.cif
_cod_data_source_block           05888
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017869
Structural and spectroscopic study of the kieserite-dwornikite solid-solution series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical implications for icy moons and Mars Note: T = -160 C
Talla, D.; Balla, M.; Aicher, C.; Lengauer, C. L.; Wildner, M.; American Mineralogist 105 (2020) 1472–1489; doi:

data_9017870
_publ_section_title
;
 Structural and spectroscopic study of the kieserite-dwornikite solid-solution
 series, (Mg,Ni)SO4*H2O, at ambient and low temperatures, with cosmochemical
 implications for icy moons and Mars
 Note: T = -160 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1472
_journal_page_last               1489
_journal_volume                  105
_journal_year                    2020
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.580
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8037
_cell_length_b                   7.6178
_cell_length_c                   7.4371
_cell_volume                     341.658
_database_code_amcsd             0020998
_diffrn_ambient_temperature      113.15
_exptl_crystal_density_diffrn    3.359
_cod_data_source_file            inputs/fixed/split/05889.cif
_cod_data_source_block           05889
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017870
Origin, properties, and structure of breyite: The second most abundant mineral inclusion in super-deep diamonds
Brenker, F. E.; Nestola, F.; Brenker, L.; Peruzzo, L.; Harris, J. W.; American Mineralogist 106 (2021) 38–43; doi:

data_9017871
_publ_section_title
;
 Origin, properties, and structure of breyite:
 The second most abundant mineral inclusion in super-deep diamonds
;
_journal_name_full               'American Mineralogist'
_journal_page_first              38
_journal_page_last               43
_journal_volume                  106
_journal_year                    2021
_chemical_compound_source
'In a diamond from the Juina area, Mato Grosso State, Brazil'
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_mineral           Breyite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.458
_cell_angle_beta                 76.226
_cell_angle_gamma                69.581
_cell_length_a                   6.6970
_cell_length_b                   9.2986
_cell_length_c                   6.6501
_cell_formula_units_Z            6
_cell_volume                     376.722
_database_code_amcsd             0020946
_exptl_crystal_density_diffrn    3.072
_cod_data_source_file            inputs/fixed/split/05890.cif
_cod_data_source_block           05890
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               9017871