LMucko/crystallography-open-database huggingface dataset:
Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6 Sample: T = 300 K
Bindi, L.; Evain, M.; American Mineralogist 92 (2007) 886–891; doi:10.2138/am.2007.2364

data_9010236
_publ_section_title
;
 Gram-Charlier development of the atomic displacement factors into mineral
 structures: The case of samsonite, Ag4MnSb2S6
 Sample: T = 300 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              886
_journal_page_last               891
_journal_paper_doi               10.2138/am.2007.2364
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'St. Andreasberg, Hartz Mountains, Germany'
_chemical_formula_sum            'Ag4 Mn S6 Sb2'
_chemical_name_mineral           Samsonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.639
_cell_angle_gamma                90
_cell_length_a                   10.3861
_cell_length_b                   8.1108
_cell_length_c                   6.6630
_cell_formula_units_Z            2
_cell_volume                     560.693
_database_code_amcsd             0004357
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    5.463
_cod_original_formula_sum        'Ag4 Mn Sb2 S6'
_cod_database_code               9010236
Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6 Sample: T = 300 K, refined using Gram-Charlier displacement factors
Bindi, L.; Evain, M.; American Mineralogist 92 (2007) 886–891; doi:10.2138/am.2007.2364

data_9010237
_publ_section_title
;
 Gram-Charlier development of the atomic displacement factors into mineral
 structures: The case of samsonite, Ag4MnSb2S6
 Sample: T = 300 K, refined using Gram-Charlier displacement factors
;
_journal_name_full               'American Mineralogist'
_journal_page_first              886
_journal_page_last               891
_journal_paper_doi               10.2138/am.2007.2364
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'St. Andreasberg, Hartz Mountains, Germany'
_chemical_formula_sum            'Ag4 Mn S6 Sb2'
_chemical_name_mineral           Samsonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.639
_cell_angle_gamma                90
_cell_length_a                   10.3861
_cell_length_b                   8.1108
_cell_length_c                   6.6630
_cell_formula_units_Z            2
_cell_volume                     560.693
_database_code_amcsd             0004358
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    5.463
_cod_original_formula_sum        'Ag4 Mn Sb2 S6'
_cod_database_code               9010237
Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6 Sample: T = 400 K
Bindi, L.; Evain, M.; American Mineralogist 92 (2007) 886–891; doi:10.2138/am.2007.2364

data_9010238
_publ_section_title
;
 Gram-Charlier development of the atomic displacement factors into mineral
 structures: The case of samsonite, Ag4MnSb2S6
 Sample: T = 400 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              886
_journal_page_last               891
_journal_paper_doi               10.2138/am.2007.2364
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'St. Andreasberg, Hartz Mountains, Germany'
_chemical_formula_sum            'Ag4 Mn S6 Sb2'
_chemical_name_mineral           Samsonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.640
_cell_angle_gamma                90
_cell_length_a                   10.3838
_cell_length_b                   8.1364
_cell_length_c                   6.6737
_cell_formula_units_Z            2
_cell_volume                     563.241
_database_code_amcsd             0004359
_diffrn_ambient_temperature      400
_exptl_crystal_density_diffrn    5.438
_cod_original_formula_sum        'Ag4 Mn Sb2 S6'
_cod_database_code               9010238
Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6 Sample: T = 400 K, refined using Gram-Charlier displacement factors
Bindi, L.; Evain, M.; American Mineralogist 92 (2007) 886–891; doi:10.2138/am.2007.2364

data_9010239
_publ_section_title
;
 Gram-Charlier development of the atomic displacement factors into mineral
 structures: The case of samsonite, Ag4MnSb2S6
 Sample: T = 400 K, refined using Gram-Charlier displacement factors
;
_journal_name_full               'American Mineralogist'
_journal_page_first              886
_journal_page_last               891
_journal_paper_doi               10.2138/am.2007.2364
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'St. Andreasberg, Hartz Mountains, Germany'
_chemical_formula_sum            'Ag4 Mn S6 Sb2'
_chemical_name_mineral           Samsonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.640
_cell_angle_gamma                90
_cell_length_a                   10.3838
_cell_length_b                   8.1364
_cell_length_c                   6.6737
_cell_formula_units_Z            2
_cell_volume                     563.241
_database_code_amcsd             0004360
_diffrn_ambient_temperature      400
_exptl_crystal_density_diffrn    5.438
_cod_original_formula_sum        'Ag4 Mn Sb2 S6'
_cod_database_code               9010239
The crystal structure of ingersonite, Ca3Mn2+Sb5+4O14, and its relationships with pyrochlore Locality: Langban mine, Varmland, Sweden
Bonazzi, P.; Bindi, L.; American Mineralogist 92 (2007) 947–953; doi:10.2138/am.2007.2421

data_9010240
_publ_section_title
;The crystal structure of ingersonite, Ca3Mn2+Sb5+4O14, and its relationships
 with pyrochlore Locality: Langban mine, Varmland, Sweden
;
_journal_name_full               'American Mineralogist'
_journal_page_first              947
_journal_page_last               953
_journal_paper_doi               10.2138/am.2007.2421
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Langban mine, Varmland, Sweden'
_chemical_formula_sum            'Ca3 Mg0.017 Mn O14 Sb3.983'
_chemical_name_mineral           Ingersonite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.282
_cell_length_b                   7.282
_cell_length_c                   17.604
_cell_formula_units_Z            3
_cell_volume                     808.432
_database_code_amcsd             0004361
_exptl_crystal_density_diffrn    5.450
_cod_original_formula_sum        'Ca3 Mn Sb3.983 Mg.017 O14'
_cod_database_code               9010240
Crystal chemistry of hydration in aluminous orthopyroxene
Smyth, J. R.; Mierdel, K.; Keppler, H.; Langenhorst, F.; Dubrovinsky, L.; Nestola, F.; American Mineralogist 92 (2007) 973–976; doi:10.2138/am.2007.2560

data_9010241
_publ_section_title
;
 Crystal chemistry of hydration in aluminous orthopyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              973
_journal_page_last               976
_journal_paper_doi               10.2138/am.2007.2560
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.23 Mg0.874 O3 Si0.875'
_chemical_name_mineral           Enstatite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   18.1876
_cell_length_b                   8.7352
_cell_length_c                   5.1789
_cell_formula_units_Z            16
_cell_volume                     822.784
_database_code_amcsd             0004362
_exptl_crystal_density_diffrn    3.230
_cod_original_formula_sum        'Mg.874 Al.23 Si.875 O3'
_cod_database_code               9010241
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 5.5 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010242
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 5.5 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KHCO3
_chemical_formula_sum            'C H K O3'
_chemical_name_mineral           Kalicinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.109
_cell_angle_beta                 100.743
_cell_angle_gamma                108.934
_cell_length_a                   6.1443
_cell_length_b                   5.2974
_cell_length_c                   4.2133
_cell_formula_units_Z            2
_cell_volume                     125.784
_database_code_amcsd             0004363
_diffrn_ambient_pressure         5.5e+06
_exptl_crystal_density_diffrn    2.643
_cod_original_formula_sum        'K H C O3'
_cod_database_code               9010242
_amcsd_formula_title             KHCO3
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 0.00 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010243
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 0.00 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO3
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 104.534
_cell_angle_gamma                90
_cell_length_a                   15.195
_cell_length_b                   5.6298
_cell_length_c                   3.7088
_cell_formula_units_Z            4
_cell_volume                     307.116
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    2.187
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010243
_database_code_amcsd 0004364
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 0.30 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010244
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 0.30 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO4
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 104.110
_cell_angle_gamma                90
_cell_length_a                   15.097
_cell_length_b                   5.6144
_cell_length_c                   3.6932
_cell_formula_units_Z            4
_cell_volume                     303.593
_diffrn_ambient_pressure         3e+05
_exptl_crystal_density_diffrn    2.212
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010244
_database_code_amcsd 0004365
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 0.74 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010245
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 0.74 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO5
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 103.538
_cell_angle_gamma                90
_cell_length_a                   14.945
_cell_length_b                   5.588
_cell_length_c                   3.6691
_cell_formula_units_Z            4
_cell_volume                     297.902
_diffrn_ambient_pressure         7.4e+05
_exptl_crystal_density_diffrn    2.255
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010245
_database_code_amcsd 0004366
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 1.17 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010246
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 1.17 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO6
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 103.021
_cell_angle_gamma                90
_cell_length_a                   14.803
_cell_length_b                   5.5641
_cell_length_c                   3.6509
_cell_formula_units_Z            4
_cell_volume                     292.976
_diffrn_ambient_pressure         1.17e+06
_exptl_crystal_density_diffrn    2.293
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010246
_database_code_amcsd 0004367
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 1.67 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010247
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 1.67 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO7
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 102.527
_cell_angle_gamma                90
_cell_length_a                   14.663
_cell_length_b                   5.5384
_cell_length_c                   3.6323
_cell_formula_units_Z            4
_cell_volume                     287.955
_diffrn_ambient_pressure         1.67e+06
_exptl_crystal_density_diffrn    2.333
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010247
_database_code_amcsd 0004368
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 2.10 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010248
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 2.10 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO8
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 102.132
_cell_angle_gamma                90
_cell_length_a                   14.545
_cell_length_b                   5.5216
_cell_length_c                   3.6211
_cell_formula_units_Z            4
_cell_volume                     284.322
_diffrn_ambient_pressure         2.1e+06
_exptl_crystal_density_diffrn    2.362
_cod_original_cell_volume        284.321
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010248
_database_code_amcsd 0004369
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 2.50 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010249
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 2.50 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO9
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 101.731
_cell_angle_gamma                90
_cell_length_a                   14.419
_cell_length_b                   5.5011
_cell_length_c                   3.6093
_cell_formula_units_Z            4
_cell_volume                     280.311
_diffrn_ambient_pressure         2.5e+06
_exptl_crystal_density_diffrn    2.396
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010249
_database_code_amcsd 0004370
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Note: Kalicinite-type structure Sample: P = 2.84 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010250
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Note: Kalicinite-type structure
 Sample: P = 2.84 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO10
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 101.457
_cell_angle_gamma                90
_cell_length_a                   14.330
_cell_length_b                   5.4868
_cell_length_c                   3.6024
_cell_formula_units_Z            4
_cell_volume                     277.598
_diffrn_ambient_pressure         2.84e+06
_exptl_crystal_density_diffrn    2.420
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010250
_database_code_amcsd 0004371
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 3.45 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010251
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 3.45 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO11
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.132
_cell_angle_beta                 101.113
_cell_angle_gamma                109.326
_cell_length_a                   6.3043
_cell_length_b                   5.3587
_cell_length_c                   4.2501
_cell_volume                     131.116
_cell_formula_units_Z            2
_diffrn_ambient_pressure         3.45e+06
_exptl_crystal_density_diffrn    2.561
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010251
_database_code_amcsd 0004372