LMucko/crystallography-open-database huggingface dataset:
The anorthoclase structures: The effects of temperature and composition Sample: Or = 32.5, T = 23 C
Harlow, G. E.; American Mineralogist 67 (1982) 975–996; doi:

data_9016731
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Sample: Or = 32.5, T = 23 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Grande Calderira, Azores'
_chemical_formula_sum            'Al Ca0.008 K0.334 Na0.686 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                91.18
_cell_angle_beta                 116.31
_cell_angle_gamma                90.14
_cell_length_a                   8.290
_cell_length_b                   12.966
_cell_length_c                   7.151
_cell_formula_units_Z            4
_cell_volume                     688.819
_database_code_amcsd             0019652
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    2.588
_cod_data_source_file            inputs/fixed/downloads/00/00022.cif
_cod_data_source_block           00022
_cod_original_formula_sum        'Na.686 K.334 Ca.008 (Al Si3) O8'
_cod_database_code               9016731
The anorthoclase structures: The effects of temperature and composition Note: Or = 32.5, T = 400 C
Harlow, G. E.; American Mineralogist 67 (1982) 975–996; doi:

data_9016732
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Note: Or = 32.5, T = 400 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Grande Calderira, Azores'
_chemical_formula_sum            'Al K0.334 Na0.694 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.109
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3482
_cell_length_b                   12.9800
_cell_length_c                   7.1582
_cell_volume                     696.510
_database_code_amcsd             0019653
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    2.558
_cod_data_source_file            inputs/fixed/downloads/00/00023.cif
_cod_data_source_block           00023
_cod_original_formula_sum        '(Al Si3) Na.694 K.334 O8'
_cod_database_code               9016732
The anorthoclase structures: The effects of temperature and composition Note: Or = 22.3, T = 23 C
Harlow, G. E.; American Mineralogist 67 (1982) 975–996; doi:

data_9016733
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Note: Or = 22.3, T = 23 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Mt Gibele, Pantelleria Islands, Italy'
_chemical_formula_sum            'Al Ca0.069 K0.224 Na0.71 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                92.11
_cell_angle_beta                 116.32
_cell_angle_gamma                90.22
_cell_length_a                   8.252
_cell_length_b                   12.936
_cell_length_c                   7.139
_cell_formula_units_Z            4
_cell_volume                     682.434
_database_code_amcsd             0019654
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    2.599
_cod_data_source_file            inputs/fixed/downloads/00/00024.cif
_cod_data_source_block           00024
_cod_original_formula_sum        '(Al Si3) Na.71 K.224 Ca.069 O8'
_cod_database_code               9016733
The anorthoclase structures: The effects of temperature and composition Note: Or = 22.3, T = 510 C
Harlow, G. E.; American Mineralogist 67 (1982) 975–996; doi:

data_9016734
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Note: Or = 22.3, T = 510 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Mt Gibele, Pantelleria Islands, Italy'
_chemical_formula_sum            'Al Ca0.069 K0.224 Na0.71 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.135
_cell_angle_gamma                90
_cell_length_a                   8.314
_cell_length_b                   12.973
_cell_length_c                   7.150
_cell_formula_units_Z            4
_cell_volume                     692.335
_database_code_amcsd             0019655
_diffrn_ambient_temperature      783.15
_exptl_crystal_density_diffrn    2.562
_cod_data_source_file            inputs/fixed/downloads/00/00025.cif
_cod_data_source_block           00025
_cod_original_formula_sum        '(Al Si3) Na.71 K.224 Ca.069 O8'
_cod_database_code               9016734
The anorthoclase structures: The effects of temperature and composition Note: Or = 13.8, T = 23 C
Harlow, G. E.; American Mineralogist 67 (1982) 975–996; doi:

data_9016735
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Note: Or = 13.8, T = 23 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Kakanui, New Zealand'
_chemical_formula_sum            'Al Ca0.026 K0.141 Na0.856 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                92.754
_cell_angle_beta                 116.357
_cell_angle_gamma                90.239
_cell_length_a                   8.2168
_cell_length_b                   12.9166
_cell_length_c                   7.1270
_cell_formula_units_Z            4
_cell_volume                     676.721
_database_code_amcsd             0019656
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    2.606
_cod_data_source_file            inputs/fixed/downloads/00/00026.cif
_cod_data_source_block           00026
_cod_original_formula_sum        '(Al Si3) Na.856 K.141 Ca.026 O8'
_cod_database_code               9016735
The anorthoclase structures: The effects of temperature and composition Note: Or = 13.8, T = 750 C
Harlow, G. E.; American Mineralogist 67 (1982) 975–996; doi:

data_9016736
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Note: Or = 13.8, T = 750 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Kakanui, New Zealand'
_chemical_formula_sum            'Al K0.141 Na0.882 O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.05
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.321
_cell_length_b                   12.969
_cell_length_c                   7.148
_cell_volume                     693.013
_database_code_amcsd             0019657
_diffrn_ambient_temperature      1023.15
_exptl_crystal_density_diffrn    2.540
_cod_data_source_file            inputs/fixed/downloads/00/00027.cif
_cod_data_source_block           00027
_cod_original_formula_sum        '(Al Si3) Na.882 K.141 O8'
_cod_database_code               9016736
A crystallographic study of the low-temperature dehydration products of gypsum CaSO4*2H2O: hemihydrate CaSO4*0.50H2O, and gamma-CaSO4 Note: gamma-CaSO4
Lager, G. A.; Armbruster, T.; Rotella, F. J.; Jorgensen, J. D.; Hinks, D. G.; American Mineralogist 69 (1984) 910–918; doi:

data_9016737
_publ_section_title
;
 A crystallographic study of the low-temperature dehydration products of gypsum
 CaSO4*2H2O: hemihydrate CaSO4*0.50H2O, and gamma-CaSO4
 Note: gamma-CaSO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              910
_journal_page_last               918
_journal_volume                  69
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           'Anhydrite (soluble)'
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.9694
_cell_length_b                   6.9694
_cell_length_c                   6.3033
_cell_formula_units_Z            3
_cell_volume                     265.149
_database_code_amcsd             0019837
_exptl_crystal_density_diffrn    2.558
_cod_data_source_file            inputs/fixed/downloads/00/00042.cif
_cod_data_source_block           00042
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9016737
Synthesis, structure and magnetic properties of two bis(oxalato)cuprate(ii) salts with pyridinium type counter ions
Dazem, Cyrielle L. F.; Inge, A. Ken; Luneau, Dominique; Öhrström, Lars; Nenwa, Justin; CrystEngComm 25 (2023) 1479–1485; doi:10.1039/D2CE01513G

data_7246010
_publ_section_title
;
 Synthesis, structure and magnetic properties of two
 bis(oxalato)cuprate(ii) salts with pyridinium type counter ions
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1479
_journal_page_last               1485
_journal_paper_doi               10.1039/D2CE01513G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'I O12 P3 Pb5'
_chemical_name_systematic
;
Pentalead Tris(phosphate(V)) Iodide
;
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_H-M   'P 63/m'
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.9148
_cell_length_b                   9.9148
_cell_length_c                   7.48
_cell_volume                     636.796
_cod_data_source_file            d2ce01513g2.cif
_cod_data_source_block           184847-ICSD
_cod_depositor_comments
'Adding full bibliography for 7246009--7246013.cif.'
_cod_original_cell_volume        636.8
_cod_original_formula_sum        'I1 O12 P3 Pb5'
_cod_database_code               7246010
Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles
Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel; Personal communication to COD  (2023) –; doi:

data_3000425
_publ_section_title
;
 Tuning electronic and magnetic properties through disorder in V2O5
 nanoparticles
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2023
_chemical_formula_sum            'O5.19 V2'
_chemical_formula_weight         184.97
_chemical_name_common            V2O5
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2020-01-30T11:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-30T11:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.56288(9)
_cell_length_b                   11.50615(30)
_cell_length_c                   4.37149(12)
_cell_volume                     179.209(8)
_computing_structure_refinement  GSAS
_pd_block_id                     2020-01-30T11:53|425_V2O5_phase1|400v2o5||
_pd_phase_name                   'from C:/GSAS/MyWork/400_v2O5/V2O5.cif'
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.62
_cod_data_source_file            Tcal400C.cif
_cod_data_source_block           400_V2O5_phase_1
_cod_depositor_comments
;Adding manuscript title.

 Adding manuscript title.

 Releasing structure 3000425 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        179.209(6)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               3000425
Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles
Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel; Personal communication to COD  (2023) –; doi:

data_3000426
_publ_section_title
;
 Tuning electronic and magnetic properties through disorder in V2O5
 nanoparticles
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2023
_chemical_formula_sum            'O2.54 V'
_chemical_formula_weight         91.60
_chemical_name_common            V2O5
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2020-01-30T12:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-30T12:02  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.56442(8)
_cell_length_b                   11.51144(27)
_cell_length_c                   4.37362(15)
_cell_volume                     179.457(8)
_computing_structure_refinement  GSAS
_pd_block_id                     2020-01-30T12:02|425_phase1|425v2o5||
_pd_phase_name                   'from C:/GSAS/MyWork/425_v2o5/V2O5.cif'
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.06
_cod_data_source_file            Tcal425C.cif
_cod_data_source_block           425_phase_1
_cod_depositor_comments
;Adding manuscript title.

 Adding manuscript title.

 Releasing structure 3000426 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        179.457(9)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               3000426
Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles
Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel; Personal communication to COD  (2023) –; doi:

data_3000427
_publ_section_title
;
 Tuning electronic and magnetic properties through disorder in V2O5
 nanoparticles
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2023
_chemical_formula_sum            'O2.41 V0.88'
_chemical_formula_weight         83.42
_chemical_name_common            V2O5
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2020-01-30T12:03
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-30T12:03  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.56462(12)
_cell_length_b                   11.5120(5)
_cell_length_c                   4.37445(25)
_cell_volume                     179.510(14)
_computing_structure_refinement  GSAS
_pd_block_id                     2020-01-30T12:03|438_phase1|438v2o5||
_pd_phase_name                   'from C:/GSAS/MyWork/438_v2o5/V2O5.cif'
_refine_ls_goodness_of_fit_all   1.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            Tcal438C.cif
_cod_data_source_block           438_phase_1
_cod_depositor_comments
;Adding manuscript title.

 Releasing structure 3000427 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        179.509(11)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               3000427
Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles
Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel; Personal communication to COD  (2023) –; doi:

data_3000428
_publ_section_title
;
 Tuning electronic and magnetic properties through disorder in V2O5
 nanoparticles
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2023
_chemical_formula_sum            'O2.54 V'
_chemical_formula_weight         91.56
_chemical_name_common            V2O5
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2020-01-30T12:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-30T12:09  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.56410(6)
_cell_length_b                   11.51208(22)
_cell_length_c                   4.37296(10)
_cell_volume                     179.423(6)
_computing_structure_refinement  GSAS
_pd_block_id                     2020-01-30T12:09|450_phase1|450v2o5||
_pd_phase_name                   'from C:/GSAS/MyWork/450_v2o5/V2O5.cif'
_refine_ls_goodness_of_fit_all   1.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.07
_cod_data_source_file            Tcal450C.cif
_cod_data_source_block           450_phase_1
_cod_depositor_comments
;Adding manuscript title.

 Releasing structure 3000428 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        179.424(5)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               3000428
Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles
Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel; Personal communication to COD  (2023) –; doi:

data_3000429
_publ_section_title
;
 Tuning electronic and magnetic properties through disorder in V2O5
 nanoparticles
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2023
_chemical_formula_sum            'O10.04 V4.01'
_chemical_formula_weight         364.79
_chemical_name_common            V2O5
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2020-01-30T12:06
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-30T12:06  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.56414(4)
_cell_length_b                   11.51106(15)
_cell_length_c                   4.37148(6)
_cell_volume                     179.349(4)
_computing_structure_refinement  GSAS
_pd_block_id                     2020-01-30T12:06|475_phase1|475v2o5||
_pd_phase_name                   'from C:/GSAS/MyWork/475_V2O5/V2O5.cif'
_refine_ls_goodness_of_fit_all   1.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            Tcal475C.cif
_cod_data_source_block           475_phase_1
_cod_depositor_comments
;Adding manuscript title.

 Releasing structure 3000429 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        179.3490(30)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               3000429