LMucko/crystallography-open-database huggingface dataset:
In situ determination of crystal structure for high pressure phase of ZrO2 using a diamond anvil and single crystal X-ray diffraction method Sample: P = 39 kbar, post baddeleyite structure
Kudoh, Y.; Takeda, H.; Arashi, H.; Physics and Chemistry of Minerals 13 (1986) 233–237; doi:10.1007/BF00308274

data_9005834
_publ_section_title
;
 In situ determination of crystal structure for high pressure
 phase of ZrO2 using a diamond anvil and single crystal X-ray
 diffraction method
 Sample: P = 39 kbar, post baddeleyite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              233
_journal_page_last               237
_journal_paper_doi               10.1007/BF00308274
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'O2 Zr'
_chemical_name_mineral           Baddeleyite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.005
_cell_length_b                   5.235
_cell_length_c                   5.051
_cell_formula_units_Z            4
_cell_volume                     132.342
_database_code_amcsd             0007416
_diffrn_ambient_pressure         3.9e+06
_exptl_crystal_density_diffrn    6.184
_cod_original_formula_sum        'Zr O2'
_cod_database_code               9005834
In situ determination of crystal structure for high pressure phase of ZrO2 using a diamond anvil and single crystal X-ray diffraction method Sample: P = 51 kbar, post baddeleyite structure
Kudoh, Y.; Takeda, H.; Arashi, H.; Physics and Chemistry of Minerals 13 (1986) 233–237; doi:10.1007/BF00308274

data_9005835
_publ_section_title
;
 In situ determination of crystal structure for high pressure
 phase of ZrO2 using a diamond anvil and single crystal X-ray
 diffraction method
 Sample: P = 51 kbar, post baddeleyite structure
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              233
_journal_page_last               237
_journal_paper_doi               10.1007/BF00308274
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'O2 Zr'
_chemical_name_mineral           Baddeleyite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.992
_cell_length_b                   5.229
_cell_length_c                   5.046
_cell_formula_units_Z            4
_cell_volume                     131.717
_database_code_amcsd             0007417
_diffrn_ambient_pressure         5.1e+06
_exptl_crystal_density_diffrn    6.214
_cod_original_formula_sum        'Zr O2'
_cod_database_code               9005835
Crystal structure of magnetite under pressure Sample: P = 0.0001 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005836
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = 0.0001 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3949
_cell_length_b                   8.3949
_cell_length_c                   8.3949
_cell_volume                     591.625
_database_code_amcsd             0007418
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    5.199
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005836
Crystal structure of magnetite under pressure Sample: P = .63 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005837
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = .63 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3862
_cell_length_b                   8.3862
_cell_length_c                   8.3862
_cell_volume                     589.788
_database_code_amcsd             0007419
_diffrn_ambient_pressure         6.3e+05
_exptl_crystal_density_diffrn    5.215
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005837
Crystal structure of magnetite under pressure Sample: P = 1.55 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005838
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = 1.55 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3740
_cell_length_b                   8.3740
_cell_length_c                   8.3740
_cell_volume                     587.217
_database_code_amcsd             0007420
_diffrn_ambient_pressure         1.55e+06
_exptl_crystal_density_diffrn    5.238
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005838
Crystal structure of magnetite under pressure Sample: P = 2.09 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005839
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = 2.09 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3656
_cell_length_b                   8.3656
_cell_length_c                   8.3656
_cell_volume                     585.452
_database_code_amcsd             0007421
_diffrn_ambient_pressure         2.09e+06
_exptl_crystal_density_diffrn    5.254
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005839
Crystal structure of magnetite under pressure Sample: P = 2.76 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005840
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = 2.76 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3557
_cell_length_b                   8.3557
_cell_length_c                   8.3557
_cell_volume                     583.376
_database_code_amcsd             0007422
_diffrn_ambient_pressure         2.76e+06
_exptl_crystal_density_diffrn    5.272
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005840
Crystal structure of magnetite under pressure Sample: P = 3.67 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005841
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = 3.67 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3440
_cell_length_b                   8.3440
_cell_length_c                   8.3440
_cell_volume                     580.929
_database_code_amcsd             0007423
_diffrn_ambient_pressure         3.67e+06
_exptl_crystal_density_diffrn    5.295
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005841
Crystal structure of magnetite under pressure Sample: P = 4.44 GPa
Nakagiri, N.; Manghnani, M. H.; Ming, L. C.; Kimura, S.; Physics and Chemistry of Minerals 13 (1986) 238–244; doi:10.1007/BF00308275

data_9005842
_publ_section_title
;
 Crystal structure of magnetite under pressure
 Sample: P = 4.44 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              238
_journal_page_last               244
_journal_paper_doi               10.1007/BF00308275
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Fe3 O4'
_chemical_name_mineral           Magnetite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3332
_cell_length_b                   8.3332
_cell_length_c                   8.3332
_cell_volume                     578.676
_database_code_amcsd             0007424
_diffrn_ambient_pressure         4.44e+06
_exptl_crystal_density_diffrn    5.315
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               9005842
Crystal field spectra and Jahn Teller effect of Mn3+ in clinopyroxene and clinoamphiboles from India Note: variety blanfordite
Ghose, S.; Kersten, M.; Langer, K.; Rossi, G.; Ungaretti, L.; Physics and Chemistry of Minerals 13 (1986) 291–305; doi:10.1007/BF00308346

data_9005843
_publ_section_title
;
 Crystal field spectra and Jahn Teller effect of Mn3+
 in clinopyroxene and clinoamphiboles from India
 Note: variety blanfordite
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              291
_journal_page_last               305
_journal_paper_doi               10.1007/BF00308346
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum
'Al0.03 Ca0.34 Fe0.52 Mg0.36 Mn0.09 Na0.66 O6 Si1.99 Ti0.01'
_chemical_name_mineral           Aegirine-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                 106.903
_cell_angle_gamma                90
_cell_length_a                   9.6787
_cell_length_b                   8.8394
_cell_length_c                   5.2755
_cell_formula_units_Z            4
_cell_volume                     431.841
_database_code_amcsd             0007425
_exptl_crystal_density_diffrn    3.456
_cod_original_formula_sum
'(Ca.34 Na.66) Al.03 Ti.01 Fe.52 Mn.09 Mg.36 Si1.99 O6'
_cod_database_code               9005843
Crystal field spectra and Jahn Teller effect of Mn3+ in clinopyroxene and clinoamphiboles from India
Ghose, S.; Kersten, M.; Langer, K.; Rossi, G.; Ungaretti, L.; Physics and Chemistry of Minerals 13 (1986) 291–305; doi:10.1007/BF00308346

data_9005844
_publ_section_title
;
 Crystal field spectra and Jahn Teller effect of Mn3+
 in clinopyroxene and clinoamphiboles from India
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              291
_journal_page_last               305
_journal_paper_doi               10.1007/BF00308346
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum
'Al0.23 Ca0.27 Fe1.31 H2 K0.169 Li0.13 Mg3.37 Mn0.06 Na2.24 O24 Si7.9'
_chemical_name_mineral           Winchite
_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                 103.814
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7573
_cell_length_b                   17.9026
_cell_length_c                   5.2886
_cell_volume                     897.098
_database_code_amcsd             0007426
_exptl_crystal_density_diffrn    3.118
_cod_original_formula_sum
'Na2.24 K.169 Mg3.37 Al.23 Fe1.31 Mn.06 Li.13 Ca.27 Si7.9 O24 H2'
_cod_database_code               9005844
Crystal field spectra and Jahn Teller effect of Mn3+ in clinopyroxene and clinoamphiboles from India Note: designated as juddite in the paper
Ghose, S.; Kersten, M.; Langer, K.; Rossi, G.; Ungaretti, L.; Physics and Chemistry of Minerals 13 (1986) 291–305; doi:10.1007/BF00308346

data_9005845
_publ_section_title
;
 Crystal field spectra and Jahn Teller effect of Mn3+
 in clinopyroxene and clinoamphiboles from India
 Note: designated as juddite in the paper
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              291
_journal_page_last               305
_journal_paper_doi               10.1007/BF00308346
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum
'Al0.15 Ca0.28 Fe0.77 H2 K0.31 Li0.18 Mg3.49 Mn0.4 Na1.8 O24 Si7.9 Ti0.1'
_chemical_name_mineral           Magnesio-arfvedsonite
_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                 103.837
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7624
_cell_length_b                   17.9136
_cell_length_c                   5.2874
_cell_volume                     897.826
_database_code_amcsd             0007427
_exptl_crystal_density_diffrn    3.079
_cod_original_formula_sum
'Na1.8 K.31 Mg3.49 Fe.77 Ti.1 Al.15 Mn.4 Li.18 Ca.28 Si7.9 O24 H2'
_cod_database_code               9005845
High-pressure crystal chemistry of chrysoberyl, Al2BeO4: insights on the origin of olivine elastic anisotropy Sample: P = 1 bar
Hazen, R. M.; Physics and Chemistry of Minerals 14 (1987) 13–20; doi:

data_9005846
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 1 bar
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_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                   4.428
_cell_length_b                   9.415
_cell_length_c                   5.481
_cell_formula_units_Z            4
_cell_volume                     228.501
_database_code_amcsd             0007428
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.691
_cod_database_code               9005846
High-pressure crystal chemistry of chrysoberyl, Al2BeO4: insights on the origin of olivine elastic anisotropy Sample: P = 1.4 GPa
Hazen, R. M.; Physics and Chemistry of Minerals 14 (1987) 13–20; doi:

data_9005847
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 1.4 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_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                   4.421
_cell_length_b                   9.399
_cell_length_c                   5.471
_cell_formula_units_Z            4
_cell_volume                     227.336
_database_code_amcsd             0007429
_diffrn_ambient_pressure         1.4e+06
_exptl_crystal_density_diffrn    3.710
_cod_database_code               9005847
High-pressure crystal chemistry of chrysoberyl, Al2BeO4: insights on the origin of olivine elastic anisotropy Sample: P = 3.15 GPa
Hazen, R. M.; Physics and Chemistry of Minerals 14 (1987) 13–20; doi:

data_9005848
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 3.15 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_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                   4.413
_cell_length_b                   9.373
_cell_length_c                   5.458
_cell_formula_units_Z            4
_cell_volume                     225.760
_database_code_amcsd             0007430
_diffrn_ambient_pressure         3.15e+06
_exptl_crystal_density_diffrn    3.736
_cod_database_code               9005848
High-pressure crystal chemistry of chrysoberyl, Al2BeO4: insights on the origin of olivine elastic anisotropy Sample: P = 4.0 GPa
Hazen, R. M.; Physics and Chemistry of Minerals 14 (1987) 13–20; doi:

data_9005849
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 4.0 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_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                   4.407
_cell_length_b                   9.366
_cell_length_c                   5.453
_cell_formula_units_Z            4
_cell_volume                     225.078
_database_code_amcsd             0007431
_diffrn_ambient_pressure         4e+06
_exptl_crystal_density_diffrn    3.747
_cod_database_code               9005849
High-pressure crystal chemistry of chrysoberyl, Al2BeO4: insights on the origin of olivine elastic anisotropy Sample: P = 5.4 GPa
Hazen, R. M.; Physics and Chemistry of Minerals 14 (1987) 13–20; doi:

data_9005850
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 5.4 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_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                   4.400
_cell_length_b                   9.343
_cell_length_c                   5.442
_cell_formula_units_Z            4
_cell_volume                     223.716
_database_code_amcsd             0007432
_diffrn_ambient_pressure         5.4e+06
_exptl_crystal_density_diffrn    3.770
_cod_database_code               9005850
High-pressure crystal chemistry of chrysoberyl, Al2BeO4: insights on the origin of olivine elastic anisotropy Sample: P = 6.25 GPa
Hazen, R. M.; Physics and Chemistry of Minerals 14 (1987) 13–20; doi:

data_9005851
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 6.25 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_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                   4.398
_cell_length_b                   9.329
_cell_length_c                   5.436
_cell_formula_units_Z            4
_cell_volume                     223.033
_diffrn_ambient_pressure         6.25e+06
_exptl_crystal_density_diffrn    3.781
_cod_database_code               9005851
_cod_duplicate_entry 5000099