LMucko/crystallography-open-database huggingface dataset:
Exploration of structure and bonding in stishovite with Fourier and Pseudoaton Refinement methods using single crystal and powder X-ray diffraction data Sample: IAM
Spackman, M. A.; Hill, R. J.; Gibbs, G. V.; Physics and Chemistry of Minerals 14 (1987) 139–150; doi:10.1007/BF00308217

data_9005852
_publ_section_title
;
 Exploration of structure and bonding in stishovite with Fourier and
 Pseudoaton Refinement methods using single crystal and powder
 X-ray diffraction data
 Sample: IAM
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              139
_journal_page_last               150
_journal_paper_doi               10.1007/BF00308217
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Stishovite
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.1773
_cell_length_b                   4.1773
_cell_length_c                   2.6655
_cell_formula_units_Z            2
_cell_volume                     46.513
_database_code_amcsd             0007434
_exptl_crystal_density_diffrn    4.290
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005852
Exploration of structure and bonding in stishovite with Fourier and Pseudoaton Refinement methods using single crystal and powder X-ray diffraction data Sample: ION
Spackman, M. A.; Hill, R. J.; Gibbs, G. V.; Physics and Chemistry of Minerals 14 (1987) 139–150; doi:10.1007/BF00308217

data_9005853
_publ_section_title
;
 Exploration of structure and bonding in stishovite with Fourier and
 Pseudoaton Refinement methods using single crystal and powder
 X-ray diffraction data
 Sample: ION
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              139
_journal_page_last               150
_journal_paper_doi               10.1007/BF00308217
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Stishovite
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.1773
_cell_length_b                   4.1773
_cell_length_c                   2.6655
_cell_formula_units_Z            2
_cell_volume                     46.513
_database_code_amcsd             0007435
_exptl_crystal_density_diffrn    4.290
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005853
_cod_duplicate_entry 9005852
Exploration of structure and bonding in stishovite with Fourier and Pseudoaton Refinement methods using single crystal and powder X-ray diffraction data Sample: IAM+
Spackman, M. A.; Hill, R. J.; Gibbs, G. V.; Physics and Chemistry of Minerals 14 (1987) 139–150; doi:10.1007/BF00308217

data_9005854
_publ_section_title
;
 Exploration of structure and bonding in stishovite with Fourier and
 Pseudoaton Refinement methods using single crystal and powder
 X-ray diffraction data
 Sample: IAM+
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              139
_journal_page_last               150
_journal_paper_doi               10.1007/BF00308217
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Stishovite
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.1773
_cell_length_b                   4.1773
_cell_length_c                   2.6655
_cell_formula_units_Z            2
_cell_volume                     46.513
_database_code_amcsd             0007436
_exptl_crystal_density_diffrn    4.290
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005854
Exploration of structure and bonding in stishovite with Fourier and Pseudoaton Refinement methods using single crystal and powder X-ray diffraction data Sample: ION+
Spackman, M. A.; Hill, R. J.; Gibbs, G. V.; Physics and Chemistry of Minerals 14 (1987) 139–150; doi:10.1007/BF00308217

data_9005855
_publ_section_title
;
 Exploration of structure and bonding in stishovite with Fourier and
 Pseudoaton Refinement methods using single crystal and powder
 X-ray diffraction data
 Sample: ION+
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              139
_journal_page_last               150
_journal_paper_doi               10.1007/BF00308217
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Stishovite
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.1773
_cell_length_b                   4.1773
_cell_length_c                   2.6655
_cell_formula_units_Z            2
_cell_volume                     46.513
_database_code_amcsd             0007437
_exptl_crystal_density_diffrn    4.290
_cod_original_formula_sum        'Si O2'
_cod_database_code               9005855
_cod_duplicate_entry 9005854
Site occupancies of minor elements in synthetic olivines as determined by channeling-enhanced X-ray emission
McCormick, T. C.; Smyth, J. R.; Lofgren, G. E.; Physics and Chemistry of Minerals 14 (1987) 368–372; doi:10.1007/BF00309812

data_9005856
_publ_section_title
;
 Site occupancies of minor elements in synthetic olivines as
 determined by channeling-enhanced X-ray emission
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              368
_journal_page_last               372
_journal_paper_doi               10.1007/BF00309812
_journal_volume                  14
_journal_year                    1987
_chemical_compound_source        'sample from San Carlos, Arizona'
_chemical_formula_sum            'Fe0.19 Mg1.81 O4 Si'
_chemical_name_mineral           Olivine
_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                   4.7641
_cell_length_b                   10.2269
_cell_length_c                   5.9952
_cell_formula_units_Z            4
_cell_volume                     292.098
_database_code_amcsd             0007438
_exptl_crystal_density_diffrn    3.336
_cod_original_formula_sum        '(Fe.19 Mg1.81) Si O4'
_cod_database_code               9005856
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 25 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005857
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 25 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.4376
_cell_length_b                   12.4376
_cell_length_c                   8.2312
_cell_formula_units_Z            18
_cell_volume                     1102.724
_database_code_amcsd             0007439
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    2.984
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Be2 Si O4'
_cod_database_code               9005857
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 270 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005858
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 270 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.449
_cell_length_b                   12.449
_cell_length_c                   8.240
_cell_formula_units_Z            18
_cell_volume                     1105.928
_database_code_amcsd             0007440
_diffrn_ambient_temperature      543.15
_exptl_crystal_density_diffrn    2.976
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Be2 Si O4'
_cod_database_code               9005858
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 490 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005859
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 490 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.4647
_cell_length_b                   12.4647
_cell_length_c                   8.2515
_cell_formula_units_Z            18
_cell_volume                     1110.266
_database_code_amcsd             0007441
_diffrn_ambient_temperature      763.15
_exptl_crystal_density_diffrn    2.964
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Be2 Si O4'
_cod_database_code               9005859
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 690 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005860
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 690 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Be2 O4 Si'
_chemical_name_mineral           Phenakite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.482
_cell_length_b                   12.482
_cell_length_c                   8.266
_cell_formula_units_Z            18
_cell_volume                     1115.307
_database_code_amcsd             0007442
_diffrn_ambient_temperature      963.15
_exptl_crystal_density_diffrn    2.951
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Be2 Si O4'
_cod_database_code               9005860
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 25 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005861
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 25 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_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                   4.424
_cell_length_b                   9.396
_cell_length_c                   5.471
_cell_formula_units_Z            4
_cell_volume                     227.418
_database_code_amcsd             0007443
_diffrn_ambient_temperature      298.15
_exptl_crystal_density_diffrn    3.708
_cod_database_code               9005861
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 270 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005862
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 270 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_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                   4.4275
_cell_length_b                   9.4063
_cell_length_c                   5.477
_cell_formula_units_Z            4
_cell_volume                     228.097
_database_code_amcsd             0007444
_diffrn_ambient_temperature      543.15
_exptl_crystal_density_diffrn    3.697
_cod_database_code               9005862
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 490 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005863
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 490 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_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                   4.438
_cell_length_b                   9.429
_cell_length_c                   5.492
_cell_formula_units_Z            4
_cell_volume                     229.818
_database_code_amcsd             0007445
_diffrn_ambient_temperature      763.15
_exptl_crystal_density_diffrn    3.670
_cod_database_code               9005863
High-temperature crystal chemistry of phenakite (Be2SiO4) and Chrysoberyl (BeAl2O4) Sample: T = 690 C
Hazen, R. M.; Finger, L. W.; Physics and Chemistry of Minerals 14 (1987) 426–434; doi:10.1007/BF00628819

data_9005864
_publ_section_title
;
 High-temperature crystal chemistry of phenakite (Be2SiO4) and
 Chrysoberyl (BeAl2O4)
 Sample: T = 690 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               434
_journal_paper_doi               10.1007/BF00628819
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_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                   4.4457
_cell_length_b                   9.4491
_cell_length_c                   5.5011
_cell_formula_units_Z            4
_cell_volume                     231.089
_database_code_amcsd             0007446
_diffrn_ambient_temperature      963.15
_exptl_crystal_density_diffrn    3.650
_cod_database_code               9005864
Structure and crystal chemistry of a dense polymorph of tricalcium phosphate Ca3(PO4)2: a host to accommodate large lithophile elements in the Earth's mantle
Sugiyama, K.; Tokonami, M.; Physics and Chemistry of Minerals 15 (1987) 125–130; doi:10.1007/BF00308774

data_9005865
_publ_section_title
;
 Structure and crystal chemistry of a dense polymorph of
 tricalcium phosphate Ca3(PO4)2: a host to accommodate
 large lithophile elements in the Earth's mantle
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              125
_journal_page_last               130
_journal_paper_doi               10.1007/BF00308774
_journal_volume                  15
_journal_year                    1987
_chemical_formula_structural     Ca3(PO4)2
_chemical_formula_sum            'Ca3 O8 P2'
_chemical_name_mineral           Tuite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.2487
_cell_length_b                   5.2487
_cell_length_c                   18.6735
_cell_formula_units_Z            3
_cell_volume                     445.512
_database_code_amcsd             0007447
_exptl_crystal_density_diffrn    3.468
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca3 P2 O8'
_cod_database_code               9005865
High-pressure phase transition in MnTiO3 from the ilmenite to the LiNbO3 structure Sample synthesized at 60 kbar and 1300 C
Ko, J.; Prewitt, C. T.; Physics and Chemistry of Minerals 15 (1988) 355–362; doi:10.1007/BF00311040

data_9005866
_publ_section_title
;
 High-pressure phase transition in MnTiO3 from the
 ilmenite to the LiNbO3 structure
 Sample synthesized at 60 kbar and 1300 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              355
_journal_page_last               362
_journal_paper_doi               10.1007/BF00311040
_journal_volume                  15
_journal_year                    1988
_chemical_formula_structural     MnTiO3
_chemical_formula_sum            'Mn O3 Ti'
_chemical_name_mineral           Pyrophanite
_space_group_IT_number           161
_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                   5.205
_cell_length_b                   5.205
_cell_length_c                   13.700
_cell_formula_units_Z            6
_cell_volume                     321.435
_database_code_amcsd             0007448
_exptl_crystal_density_diffrn    4.675
_exptl_crystal_pressure_history  'synthesized at 60 kbar'
_exptl_crystal_thermal_history   'synthesized at 60 kbar and 1300 C'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Mn Ti O3'
_cod_database_code               9005866
The magnetic structure of the langbeinite K2Mn2(SO4)3
Oelkrug, H.; Bruckel, T.; Hohlwein, D.; Hoser, A.; Prandl, W.; Physics and Chemistry of Minerals 16 (1988) 246–249; doi:

data_9005867
_publ_section_title
;
 The magnetic structure of the langbeinite K2Mn2(SO4)3
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              246
_journal_page_last               249
_journal_volume                  16
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'K2 Mn2 O12 S3'
_chemical_name_mineral           Langbeinite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.1073
_cell_length_b                   10.1073
_cell_length_c                   10.1073
_cell_formula_units_Z            4
_cell_volume                     1032.537
_database_code_amcsd             0007449
_exptl_crystal_density_diffrn    3.064
_cod_original_formula_sum        'K2 Mn2 S3 O12'
_cod_database_code               9005867
The magnetic structure of the langbeinite K2Mn2(SO4)3 Sample at T = 4.2 K Note, there is something wrong with this dataset.
Oelkrug, H.; Bruckel, T.; Hohlwein, D.; Hoser, A.; Prandl, W.; Physics and Chemistry of Minerals 16 (1988) 246–249; doi:

data_9005868
_publ_section_title
;
 The magnetic structure of the langbeinite K2Mn2(SO4)3
 Sample at T = 4.2 K
 Note, there is something wrong with this dataset.
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              246
_journal_page_last               249
_journal_volume                  16
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'K2 Mn2 O12 S3'
_chemical_name_mineral           Langbeinite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.0443
_cell_length_b                   10.0735
_cell_length_c                   10.0036
_cell_formula_units_Z            4
_cell_volume                     1012.177
_database_code_amcsd             0007450
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    3.125
_cod_original_formula_sum        'K2 Mn2 S3 O12'
_cod_database_code               9005868