LMucko/crystallography-open-database huggingface dataset:
Accuracy of XRPD QPA using the combined Rietveld-RIR method
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009661
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        'Keller, Nidda, Germany'
_chemical_formula_sum            'Al3.48 Ca1.74 H70 O42.15 Si8.52'
_chemical_name_mineral           Chabazite-Ca
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                93.866
_cell_angle_beta                 93.866
_cell_angle_gamma                93.866
_cell_formula_units_Z            1
_cell_length_a                   9.39692
_cell_length_b                   9.39692
_cell_length_c                   9.39692
_cell_volume                     823.834
_database_code_amcsd             0012861
_exptl_crystal_density_diffrn    2.314
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        '(Si8.52 Al3.48) O42.15 Ca1.74 H70'
_cod_database_code               9009661
Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Latera, Viterbo, Italy
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009662
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
 Locality: Latera, Viterbo, Italy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Sanidine
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.9855
_cell_angle_gamma                90
_cell_length_a                   8.53573
_cell_length_b                   13.03129
_cell_length_c                   7.17536
_cell_formula_units_Z            4
_cell_volume                     717.440
_exptl_crystal_density_diffrn    2.577
_cod_original_formula_sum        'K (Al Si3) O8'
_cod_database_code               9009662
Accuracy of XRPD QPA using the combined Rietveld-RIR method
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009663
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        'Baveno, Novara, Italy'
_chemical_formula_sum            'Al1.02 Ca0.02 Na0.98 O8 Si2.98'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                94.2451
_cell_angle_beta                 116.600
_cell_angle_gamma                87.800
_cell_formula_units_Z            4
_cell_length_a                   8.14588
_cell_length_b                   12.7973
_cell_length_c                   7.15775
_cell_volume                     665.342
_database_code_amcsd             0012863
_exptl_crystal_density_diffrn    2.621
_cod_original_formula_sum        '(Na.98 Ca.02) (Si2.98 Al1.02) O8'
_cod_database_code               9009663
Accuracy of XRPD QPA using the combined Rietveld-RIR method
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009664
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        'Napoli, Italy'
_chemical_formula_sum            'Ca Fe0.25 Mg0.74 O6 Si2'
_chemical_name_mineral           Augite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.016
_cell_angle_gamma                90
_cell_length_a                   9.7504
_cell_length_b                   8.9015
_cell_length_c                   5.27444
_cell_formula_units_Z            4
_cell_volume                     440.016
_database_code_amcsd             0012864
_exptl_crystal_density_diffrn    3.384
_cod_original_formula_sum        'Ca Mg.74 Fe.25 Si2 O6'
_cod_database_code               9009664
Accuracy of XRPD QPA using the combined Rietveld-RIR method
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009665
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        'Napoli, Italy'
_chemical_formula_sum            'Al4 K O12 Si2'
_chemical_name_mineral           Illite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.665
_cell_angle_gamma                90
_cell_length_a                   5.2226
_cell_length_b                   9.0183
_cell_length_c                   20.143
_cell_formula_units_Z            4
_cell_volume                     944.081
_database_code_amcsd             0012865
_exptl_crystal_density_diffrn    2.780
_cod_original_formula_sum        'K Al4 Si2 O12'
_cod_database_code               9009665
Accuracy of XRPD QPA using the combined Rietveld-RIR method
Gualtieri, A. F.; Journal of Applied Crystallography 33 (2000) 267–278; doi:10.1107/S002188989901643X

data_9009666
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        'Baveno, Novara, Italy'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_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                   4.9158
_cell_length_b                   4.9158
_cell_length_c                   5.4091
_cell_formula_units_Z            3
_cell_volume                     113.199
_database_code_amcsd             0012866
_exptl_crystal_density_diffrn    2.644
_cod_original_formula_sum        'Si O2'
_cod_database_code               9009666
Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: March model
Sitepu, H.; O'Connor B H; Li, D.; Journal of Applied Crystallography 38 (2005) 158–167; doi:10.1107/S0021889804031231

data_9009667
_publ_section_title
;
 Comparative evaluation of the March and generalized spherical harmonic
 preferred orientation models using X-ray diffraction data for molybdite
 and calcite powders
 Note: March model
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              158
_journal_page_last               167
_journal_paper_doi               10.1107/S0021889804031231
_journal_volume                  38
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.991
_cell_length_b                   4.991
_cell_length_c                   17.068
_cell_formula_units_Z            6
_cell_volume                     368.204
_database_code_amcsd             0012867
_exptl_crystal_density_diffrn    2.708
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9009667
Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: GSH model
Sitepu, H.; O'Connor B H; Li, D.; Journal of Applied Crystallography 38 (2005) 158–167; doi:10.1107/S0021889804031231

data_9009668
_publ_section_title
;
 Comparative evaluation of the March and generalized spherical harmonic
 preferred orientation models using X-ray diffraction data for molybdite
 and calcite powders
 Note: GSH model
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              158
_journal_page_last               167
_journal_paper_doi               10.1107/S0021889804031231
_journal_volume                  38
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9920
_cell_length_b                   4.9920
_cell_length_c                   17.069
_cell_formula_units_Z            6
_cell_volume                     368.373
_database_code_amcsd             0012868
_exptl_crystal_density_diffrn    2.707
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               9009668
Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: GSH model
Sitepu, H.; O'Connor B H; Li, D.; Journal of Applied Crystallography 38 (2005) 158–167; doi:10.1107/S0021889804031231

data_9009669
_publ_section_title
;
 Comparative evaluation of the March and generalized spherical harmonic
 preferred orientation models using X-ray diffraction data for molybdite
 and calcite powders
 Note: GSH model
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              158
_journal_page_last               167
_journal_paper_doi               10.1107/S0021889804031231
_journal_volume                  38
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mo O3'
_chemical_name_mineral           Molybdite
_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                   3.9616
_cell_length_b                   13.856
_cell_length_c                   3.6978
_cell_formula_units_Z            4
_cell_volume                     202.979
_database_code_amcsd             0012869
_exptl_crystal_density_diffrn    4.710
_cod_database_code               9009669
Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: March model
Sitepu, H.; O'Connor B H; Li, D.; Journal of Applied Crystallography 38 (2005) 158–167; doi:10.1107/S0021889804031231

data_9009670
_publ_section_title
;
 Comparative evaluation of the March and generalized spherical harmonic
 preferred orientation models using X-ray diffraction data for molybdite
 and calcite powders
 Note: March model
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              158
_journal_page_last               167
_journal_paper_doi               10.1107/S0021889804031231
_journal_volume                  38
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Mo O3'
_chemical_name_mineral           Molybdite
_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                   3.9621
_cell_length_b                   13.855
_cell_length_c                   3.6986
_cell_formula_units_Z            4
_cell_volume                     203.034
_database_code_amcsd             0012870
_exptl_crystal_density_diffrn    4.709
_cod_database_code               9009670
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 0 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009671
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 0 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7657
_cell_length_b                   4.7657
_cell_length_c                   13.010
_cell_formula_units_Z            6
_cell_volume                     255.895
_database_code_amcsd             0012914
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.970
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009671
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 28 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009672
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 28 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7517
_cell_length_b                   4.7517
_cell_length_c                   12.965
_cell_formula_units_Z            6
_cell_volume                     253.514
_database_code_amcsd             0012915
_diffrn_ambient_pressure         2.8e+06
_exptl_crystal_density_diffrn    4.007
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009672
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 42 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009673
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 42 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7418
_cell_length_b                   4.7418
_cell_length_c                   12.921
_cell_formula_units_Z            6
_cell_volume                     251.601
_database_code_amcsd             0012916
_diffrn_ambient_pressure         4.2e+06
_exptl_crystal_density_diffrn    4.038
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009673
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 60 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009674
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 60 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7351
_cell_length_b                   4.7351
_cell_length_c                   12.901
_cell_formula_units_Z            6
_cell_volume                     250.503
_database_code_amcsd             0012917
_diffrn_ambient_pressure         6e+06
_exptl_crystal_density_diffrn    4.055
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009674
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 74 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009675
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 74 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7242
_cell_length_b                   4.7242
_cell_length_c                   12.881
_cell_formula_units_Z            6
_cell_volume                     248.964
_database_code_amcsd             0012918
_diffrn_ambient_pressure         7.4e+06
_exptl_crystal_density_diffrn    4.080
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009675
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 81 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009676
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 81 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7212
_cell_length_b                   4.7212
_cell_length_c                   12.872
_cell_formula_units_Z            6
_cell_volume                     248.474
_database_code_amcsd             0012919
_diffrn_ambient_pressure         8.1e+06
_exptl_crystal_density_diffrn    4.088
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009676
High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer P = 90 kbar
d'Amour H; Schiferl, D.; Denner, W.; Schulz, H.; Holzapfel, W. B.; Journal of Applied Physics 49 (1978) 4411–4416; doi:10.1063/1.325494

data_9009677
_publ_section_title
;
 High-pressure single-crystal structure determinations for ruby up to 90 kbar
 using an automatic diffractometer
 P = 90 kbar
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              4411
_journal_page_last               4416
_journal_paper_doi               10.1063/1.325494
_journal_volume                  49
_journal_year                    1978
_chemical_formula_sum            'Al2 O3'
_chemical_name_mineral           Corundum
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7154
_cell_length_b                   4.7154
_cell_length_c                   12.851
_cell_formula_units_Z            6
_cell_volume                     247.460
_database_code_amcsd             0012920
_diffrn_ambient_pressure         9e+06
_exptl_crystal_density_diffrn    4.105
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9009677