LMucko/crystallography-open-database huggingface dataset:
Weddellite from renal stones: Structure refinement and dependence of crystal chemical features on H2O content. Note: Sample 15
Izatulina, A.; Gurzhiy, V.; Frank-Kamenetskaya O; American Mineralogist 99 (2014) 2–7; doi:

data_9016988
_publ_section_title
;
 Weddellite from renal stones: Structure refinement and dependence of
 crystal chemical features on H2O content.
 Note: Sample 15
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2
_journal_page_last               7
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum            'C2 H4.55 Ca O6.275'
_chemical_name_mineral           Weddellite
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.3620
_cell_length_b                   12.3620
_cell_length_c                   7.3574
_cell_volume                     1124.351
_database_code_amcsd             0020085
_exptl_crystal_density_diffrn    1.998
_cod_data_source_file            inputs/fixed/downloads/05/05619.cif
_cod_data_source_block           05619
_cod_original_formula_sum        'Ca C2 O6.275 H4.55'
_cod_database_code               9016988
_cell_formula_units_Z 8
Weddellite from renal stones: Structure refinement and dependence of crystal chemical features on H2O content. Note: Sample 16
Izatulina, A.; Gurzhiy, V.; Frank-Kamenetskaya O; American Mineralogist 99 (2014) 2–7; doi:

data_9016989
_publ_section_title
;
 Weddellite from renal stones: Structure refinement and dependence of
 crystal chemical features on H2O content.
 Note: Sample 16
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2
_journal_page_last               7
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum            'C2 H4.58 Ca O6.29'
_chemical_name_mineral           Weddellite
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.3627
_cell_length_b                   12.3627
_cell_length_c                   7.3574
_cell_volume                     1124.478
_database_code_amcsd             0020086
_exptl_crystal_density_diffrn    2.001
_cod_data_source_file            inputs/fixed/downloads/05/05620.cif
_cod_data_source_block           05620
_cod_original_formula_sum        'Ca C2 O6.29 H4.58'
_cod_database_code               9016989
_cell_formula_units_Z 8
Weddellite from renal stones: Structure refinement and dependence of crystal chemical features on H2O content. Note: Sample 17
Izatulina, A.; Gurzhiy, V.; Frank-Kamenetskaya O; American Mineralogist 99 (2014) 2–7; doi:

data_9016990
_publ_section_title
;
 Weddellite from renal stones: Structure refinement and dependence of
 crystal chemical features on H2O content.
 Note: Sample 17
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2
_journal_page_last               7
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum            'C2 H4.69 Ca O6.345'
_chemical_name_mineral           Weddellite
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3783
_cell_length_b                   12.3783
_cell_length_c                   7.3659
_cell_volume                     1128.620
_database_code_amcsd             0020087
_exptl_crystal_density_diffrn    2.005
_cod_data_source_file            inputs/fixed/downloads/05/05621.cif
_cod_data_source_block           05621
_cod_original_formula_sum        'Ca C2 O6.345 H4.69'
_cod_database_code               9016990
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling Note: P = 45.3 GPa
Finkelstein, G. J.; Dera, P. K.; Jahn, S.; Oganov, A. R.; Holl, C. M.; Meng, Y.; Duffy, T. S.; American Mineralogist 99 (2014) 35–43; doi:

data_9016991
_publ_section_title
;
 Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
 X-ray diffraction and molecular modeling
 Note: P = 45.3 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              35
_journal_page_last               43
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Forsterite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_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                   4.5232
_cell_length_b                   9.274
_cell_length_c                   5.5467
_cell_formula_units_Z            4
_cell_volume                     232.674
_database_code_amcsd             0020327
_diffrn_ambient_pressure         4.53e+07
_exptl_crystal_density_diffrn    4.016
_cod_data_source_file            inputs/fixed/downloads/05/05622.cif
_cod_data_source_block           05622
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9016991
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling Note: P = 52.4 GPa
Finkelstein, G. J.; Dera, P. K.; Jahn, S.; Oganov, A. R.; Holl, C. M.; Meng, Y.; Duffy, T. S.; American Mineralogist 99 (2014) 35–43; doi:

data_9016992
_publ_section_title
;
 Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
 X-ray diffraction and molecular modeling
 Note: P = 52.4 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              35
_journal_page_last               43
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           1
_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                93.100
_cell_angle_beta                 107.264
_cell_angle_gamma                98.133
_cell_length_a                   4.695
_cell_length_b                   9.201
_cell_length_c                   5.311
_cell_formula_units_Z            4
_cell_volume                     215.766
_database_code_amcsd             0020328
_diffrn_ambient_pressure         5.24e+07
_exptl_crystal_density_diffrn    4.331
_cod_data_source_file            inputs/fixed/downloads/05/05623.cif
_cod_data_source_block           05623
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9016992
_amcsd_formula_title             Mg2SiO4
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling Note: P = 58.2 GPa
Finkelstein, G. J.; Dera, P. K.; Jahn, S.; Oganov, A. R.; Holl, C. M.; Meng, Y.; Duffy, T. S.; American Mineralogist 99 (2014) 35–43; doi:

data_9016993
_publ_section_title
;
 Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
 X-ray diffraction and molecular modeling
 Note: P = 58.2 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              35
_journal_page_last               43
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.640
_cell_length_b                   8.596
_cell_length_c                   9.04
_cell_formula_units_Z            4
_cell_volume                     205.149
_database_code_amcsd             0020329
_diffrn_ambient_pressure         5.82e+07
_exptl_crystal_density_diffrn    4.555
_cod_data_source_file            inputs/fixed/downloads/05/05624.cif
_cod_data_source_block           05624
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9016993
_amcsd_formula_title             Mg2SiO4
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling Note: DFT Optimized Note: P = 58.2 GPa
Finkelstein, G. J.; Dera, P. K.; Jahn, S.; Oganov, A. R.; Holl, C. M.; Meng, Y.; Duffy, T. S.; American Mineralogist 99 (2014) 35–43; doi:

data_9016994
_publ_section_title
;
 Phase transitions and equation of state of forsterite to 90 GPa from single-crystal
 X-ray diffraction and molecular modeling
 Note: DFT Optimized
 Note: P = 58.2 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              35
_journal_page_last               43
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mg2 O4 Si'
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.5910
_cell_length_b                   8.7260
_cell_length_c                   8.7940
_cell_formula_units_Z            4
_cell_volume                     198.824
_database_code_amcsd             0020330
_diffrn_ambient_pressure         5.82e+07
_exptl_crystal_density_diffrn    4.700
_cod_data_source_file            inputs/fixed/downloads/05/05625.cif
_cod_data_source_block           05625
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9016994
_amcsd_formula_title             Mg2SiO4
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST4_11
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9016995
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: ST4_11
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.544 Ca1.303 Ce2.697 Fe0.456 H2 O22 Si5'
_chemical_name_mineral           Alnaperboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.475
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9277
_cell_length_b                   5.6548
_cell_length_c                   17.5870
_cell_volume                     794.757
_database_code_amcsd             0019995
_exptl_crystal_density_diffrn    4.369
_cod_data_source_file            inputs/fixed/downloads/05/05626.cif
_cod_data_source_block           05626
_cod_original_formula_sum        '(Ca1.303 Ce2.697) Al3.544 Fe.456 Si5 O22 H2'
_cod_database_code               9016995
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST4_09
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9016996
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: ST4_09
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.433 Ca1.225 Ce2.775 Fe0.567 H2 O22 Si5'
_chemical_name_mineral           Alnaperboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.517
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9310
_cell_length_b                   5.6574
_cell_length_c                   17.6000
_cell_volume                     795.713
_database_code_amcsd             0019996
_exptl_crystal_density_diffrn    4.410
_cod_data_source_file            inputs/fixed/downloads/05/05627.cif
_cod_data_source_block           05627
_cod_original_formula_sum        '(Ca1.225 Ce2.775) (Al3.433 Fe.567) Si5 O22 H2'
_cod_database_code               9016996
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST3_01
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9016997
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: ST3_01
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.476 Ca1.211 Ce2.789 Fe0.524 H2 O22 Si5'
_chemical_name_mineral           Alnaperboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.500
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9205
_cell_length_b                   5.6573
_cell_length_c                   17.5715
_cell_volume                     793.594
_database_code_amcsd             0019997
_exptl_crystal_density_diffrn    4.423
_cod_data_source_file            inputs/fixed/downloads/05/05628.cif
_cod_data_source_block           05628
_cod_original_formula_sum        '(Ca1.211 Ce2.789) (Al3.476 Fe.524) Si5 O22 H2'
_cod_database_code               9016997
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: NE_01
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9016998
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: NE_01
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Nedre Eivollen pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.395 Ca1.21 Ce2.79 Fe0.605 H2 O22 Si5'
_chemical_name_mineral           Alnaperboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.677
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9546
_cell_length_b                   5.6675
_cell_length_c                   17.652
_cell_volume                     800.482
_database_code_amcsd             0019998
_exptl_crystal_density_diffrn    4.395
_cod_data_source_file            inputs/fixed/downloads/05/05629.cif
_cod_data_source_block           05629
_cod_original_formula_sum        '(Ca1.21 Ce2.79) (Al3.395 Fe.605) Si5 O22 H2'
_cod_database_code               9016998
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST4_10
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9016999
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: ST4_10
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.418 Ca1.146 Ce2.854 Fe0.582 H2 O22 Si5'
_chemical_name_mineral           Perboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.470
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9222
_cell_length_b                   5.6650
_cell_length_c                   17.5690
_cell_volume                     794.920
_database_code_amcsd             0019999
_exptl_crystal_density_diffrn    4.449
_cod_data_source_file            inputs/fixed/downloads/05/05630.cif
_cod_data_source_block           05630
_cod_original_formula_sum        '(Ca1.146 Ce2.854) (Al3.418 Fe.582) Si5 O22 H2'
_cod_database_code               9016999
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST4_02
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9017000
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: ST4_02
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.374 Ca1.108 Ce2.892 Fe0.626 H2 O22 Si5'
_chemical_name_mineral           Perboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.321
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9165
_cell_length_b                   5.6754
_cell_length_c                   17.5253
_cell_volume                     794.916
_database_code_amcsd             0020000
_exptl_crystal_density_diffrn    4.471
_cod_data_source_file            inputs/fixed/downloads/05/05631.cif
_cod_data_source_block           05631
_cod_original_formula_sum        '(Ca1.108 Ce2.892) (Al3.374 Fe.626) Si5 O22 H2'
_cod_database_code               9017000
Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST2_01
Bonazzi, P.; Lepore, G. O.; Bindi, L.; Chopin, C.; Husdal, T. A.; Medenbach, O.; American Mineralogist 99 (2014) 157–169; doi:

data_9017001
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: ST2_01
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.283 Ca1.119 Ce2.881 Fe0.717 H2 O22 Si5'
_chemical_name_mineral           Perboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.465
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9327
_cell_length_b                   5.6817
_cell_length_c                   17.5807
_cell_volume                     798.768
_database_code_amcsd             0020001
_exptl_crystal_density_diffrn    4.455
_cod_data_source_file            inputs/fixed/downloads/05/05632.cif
_cod_data_source_block           05632
_cod_original_formula_sum        '(Ca1.119 Ce2.881) (Al3.283 Fe.717) Si5 O22 H2'
_cod_database_code               9017001