LMucko/crystallography-open-database huggingface dataset:
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 4.10 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010252
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 4.10 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     KDCO12
_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                95.216
_cell_angle_beta                 100.935
_cell_angle_gamma                109.167
_cell_length_a                   6.2435
_cell_length_b                   5.3363
_cell_length_c                   4.2448
_cell_volume                     129.358
_cell_formula_units_Z            2
_diffrn_ambient_pressure         4.1e+06
_exptl_crystal_density_diffrn    2.596
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010252
_database_code_amcsd 0004373
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 4.77 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010253
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 4.77 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     KDCO13
_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                95.253
_cell_angle_beta                 100.793
_cell_angle_gamma                109.016
_cell_length_a                   6.1858
_cell_length_b                   5.3147
_cell_length_c                   4.2330
_cell_volume                     127.485
_cell_formula_units_Z            2
_diffrn_ambient_pressure         4.77e+06
_exptl_crystal_density_diffrn    2.634
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010253
_database_code_amcsd 0004374
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 5.38 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010254
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 5.38 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     KDCO14
_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                95.297
_cell_angle_beta                 100.665
_cell_angle_gamma                108.892
_cell_length_a                   6.1393
_cell_length_b                   5.2958
_cell_length_c                   4.2228
_cell_volume                     125.931
_cell_formula_units_Z            2
_diffrn_ambient_pressure         5.38e+06
_exptl_crystal_density_diffrn    2.667
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010254
_database_code_amcsd 0004375
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 6.02 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010255
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 6.02 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     KDCO15
_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                95.306
_cell_angle_beta                 100.539
_cell_angle_gamma                108.786
_cell_length_a                   6.0938
_cell_length_b                   5.2765
_cell_length_c                   4.2139
_cell_volume                     124.432
_cell_formula_units_Z            2
_diffrn_ambient_pressure         6.02e+06
_exptl_crystal_density_diffrn    2.699
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010255
_database_code_amcsd 0004376
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 6.57 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010256
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 6.57 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     KDCO16
_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                95.293
_cell_angle_beta                 100.438
_cell_angle_gamma                108.689
_cell_length_a                   6.0564
_cell_length_b                   5.2610
_cell_length_c                   4.2047
_cell_volume                     123.174
_cell_formula_units_Z            2
_diffrn_ambient_pressure         6.57e+06
_exptl_crystal_density_diffrn    2.726
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010256
_database_code_amcsd 0004377
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 7.18 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010257
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 7.18 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     KDCO17
_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                95.292
_cell_angle_beta                 100.348
_cell_angle_gamma                108.578
_cell_length_a                   6.0237
_cell_length_b                   5.2476
_cell_length_c                   4.1958
_cell_volume                     122.074
_cell_formula_units_Z            2
_diffrn_ambient_pressure         7.18e+06
_exptl_crystal_density_diffrn    2.751
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010257
_database_code_amcsd 0004378
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 7.61 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010258
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 7.61 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     KDCO18
_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                95.298
_cell_angle_beta                 100.273
_cell_angle_gamma                108.498
_cell_length_a                   5.9935
_cell_length_b                   5.2346
_cell_length_c                   4.1889
_cell_volume                     121.061
_cell_formula_units_Z            2
_diffrn_ambient_pressure         7.61e+06
_exptl_crystal_density_diffrn    2.774
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010258
_database_code_amcsd 0004379
The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 8.30 GPa
Allan, D. R.; Marshall, W. G.; Pulham, C. R.; American Mineralogist 92 (2007) 1018–1025; doi:10.2138/am.2007.2336

data_9010259
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 8.30 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     KDCO19
_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                95.306
_cell_angle_beta                 100.155
_cell_angle_gamma                108.412
_cell_length_a                   5.9577
_cell_length_b                   5.2189
_cell_length_c                   4.1792
_cell_volume                     119.822
_cell_formula_units_Z            2
_diffrn_ambient_pressure         8.3e+06
_exptl_crystal_density_diffrn    2.803
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010259
_database_code_amcsd 0004380
High-pressure relations and crystal chemistry of calcium ferrite-type solid solutions in the system MgAl2O4-Mg2SiO4 Note: synthesized from MgAl2O4 spinel at 27 GPa and 2200 C Note: data collected at room conditinos
Kojitani, H.; Hisatomi, R.; Akaogi, M.; American Mineralogist 92 (2007) 1112–1118; doi:10.2138/am.2007.2255

data_9010260
_publ_section_title
;
 High-pressure relations and crystal chemistry of calcium ferrite-type solid
 solutions in the system MgAl2O4-Mg2SiO4
 Note: synthesized from MgAl2O4 spinel at 27 GPa and 2200 C
 Note: data collected at room conditinos
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1112
_journal_page_last               1118
_journal_paper_doi               10.2138/am.2007.2255
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     MgAl2O4
_chemical_formula_sum            'Al2 Mg O4'
_chemical_name_mineral           Spinel
_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                   9.9498
_cell_length_b                   8.6468
_cell_length_c                   2.7901
_cell_formula_units_Z            4
_cell_volume                     240.043
_database_code_amcsd             0004381
_exptl_crystal_density_diffrn    3.937
_exptl_crystal_pressure_history  'synthesized from MgAl2O4 spinel at 27 GPa'
_exptl_crystal_thermal_history
'synthesized from MgAl2O4 spinel at 27 GPa and 2200 C'
_cod_original_formula_sum        'Mg Al2 O4'
_cod_database_code               9010260
_amcsd_formula_title             MgAl2O4
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Au32, X(Sr) = .06
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010261
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Au32, X(Sr) = .06
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.89 H O13 Si3 Sr0.11'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.1941
_cell_length_b                   5.5505
_cell_length_c                   10.0483
_cell_formula_units_Z            4
_cell_volume                     903.195
_database_code_amcsd             0004382
_exptl_crystal_density_diffrn    3.380
_cod_original_formula_sum        '(Sr.11 Ca1.89) Al3 Si3 O13 H'
_cod_database_code               9010261
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Au40, X(Sr) = .13
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010262
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Au40, X(Sr) = .13
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.74 H O13 Si3 Sr0.26'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.2023
_cell_length_b                   5.5512
_cell_length_c                   10.0589
_cell_formula_units_Z            4
_cell_volume                     904.720
_database_code_amcsd             0004383
_exptl_crystal_density_diffrn    3.426
_cod_original_formula_sum        '(Sr.26 Ca1.74) Al3 Si3 O13 H'
_cod_database_code               9010262
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Au45, X(Sr) = .16
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010263
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Au45, X(Sr) = .16
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.68 H O13 Si3 Sr0.32'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.2100
_cell_length_b                   5.5529
_cell_length_c                   10.0695
_cell_formula_units_Z            4
_cell_volume                     906.381
_database_code_amcsd             0004384
_exptl_crystal_density_diffrn    3.441
_cod_original_formula_sum        '(Sr.32 Ca1.68) Al3 Si3 O13 H'
_cod_database_code               9010263
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Pt4, X(Sr) = .22
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010264
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Pt4, X(Sr) = .22
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.57 H O13 Si3 Sr0.43'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.2384
_cell_length_b                   5.5580
_cell_length_c                   10.0877
_cell_formula_units_Z            4
_cell_volume                     910.445
_database_code_amcsd             0004385
_exptl_crystal_density_diffrn    3.464
_cod_original_formula_sum        '(Sr.43 Ca1.57) Al3 Si3 O13 H'
_cod_database_code               9010264
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Au31, X(Sr) = .25
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010265
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Au31, X(Sr) = .25
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.5 H O13 Si3 Sr0.5'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.2278
_cell_length_b                   5.5576
_cell_length_c                   10.0893
_cell_formula_units_Z            4
_cell_volume                     909.930
_database_code_amcsd             0004386
_exptl_crystal_density_diffrn    3.490
_cod_original_formula_sum        '(Sr.5 Ca1.5) Al3 Si3 O13 H'
_cod_database_code               9010265
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Au34, X(Sr) = .24
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010266
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Au34, X(Sr) = .24
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.5 H O13 Si3 Sr0.5'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.2383
_cell_length_b                   5.5603
_cell_length_c                   10.1019
_cell_formula_units_Z            4
_cell_volume                     912.099
_database_code_amcsd             0004387
_exptl_crystal_density_diffrn    3.482
_cod_original_formula_sum        '(Sr.5 Ca1.5) Al3 Si3 O13 H'
_cod_database_code               9010266
Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH solid solution series of zoisite and clinozoisite Sample: Run no. = Au30, X(Sr) = .32
Dorsam, G.; Liebscher, A.; Franz, G.; Gottschalk, M.; American Mineralogist 92 (2007) 1133–1147; doi:10.2138/am.2007.2353

data_9010267
_publ_section_title
;
 Crystal chemistry of synthetic Ca2Al3Si3O12OH - Sr2Al3Si3O12OH
 solid solution series of zoisite and clinozoisite
 Sample: Run no. = Au30, X(Sr) = .32
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1133
_journal_page_last               1147
_journal_paper_doi               10.2138/am.2007.2353
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al3 Ca1.37 H O13 Si3 Sr0.63'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.2435
_cell_length_b                   5.5592
_cell_length_c                   10.1083
_cell_formula_units_Z            4
_cell_volume                     912.788
_database_code_amcsd             0004388
_exptl_crystal_density_diffrn    3.524
_cod_original_formula_sum        '(Sr.63 Ca1.37) Al3 Si3 O13 H'
_cod_database_code               9010267