LMucko/crystallography-open-database huggingface dataset:
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #20b based on stacking sequence ABABCACBACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002936
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #20b based on stacking
 sequence ABABCACBACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002936
_cod_struct_determination_method theoretical
_database_code_amcsd 0003025
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #21a based on stacking sequence ABABCACBCBAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002937
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #21a based on stacking
 sequence ABABCACBCBAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002937
_cod_struct_determination_method theoretical
_database_code_amcsd 0003026
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #21b based on stacking sequence ABABCACBCBAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002938
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #21b based on stacking
 sequence ABABCACBCBAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002938
_cod_struct_determination_method theoretical
_database_code_amcsd 0003027
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #22a based on stacking sequence ABACBACBACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002939
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #22a based on stacking
 sequence ABACBACBACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002939
_cod_struct_determination_method theoretical
_database_code_amcsd 0003028
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #22b based on stacking sequence ABACBACBACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002940
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #22b based on stacking
 sequence ABACBACBACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002940
_cod_struct_determination_method theoretical
_database_code_amcsd 0003029
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #23 based on stacking sequence ABACBACBCABC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002941
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #23 based on stacking
 sequence ABACBACBCABC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002941
_cod_struct_determination_method theoretical
_database_code_amcsd 0003030
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #24 based on stacking sequence ABACBCABACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002942
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #24 based on stacking
 sequence ABACBCABACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_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                 100.024987862
_cell_angle_gamma                90
_cell_length_a                   19.8997487421
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_cell_volume        407.293
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002942
_cod_struct_determination_method theoretical
_database_code_amcsd 0003031
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #25 based on stacking sequence ABABABABABAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002943
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #25 based on stacking
 sequence ABABABABABAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002943
_cod_struct_determination_method theoretical
_database_code_amcsd 0003032
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #26 based on stacking sequence ABABABABACAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002944
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #26 based on stacking
 sequence ABABABABACAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002944
_cod_struct_determination_method theoretical
_database_code_amcsd 0003033
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #27 based on stacking sequence ABABABABACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002945
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #27 based on stacking
 sequence ABABABABACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002945
_cod_struct_determination_method theoretical
_database_code_amcsd 0003034
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #28 based on stacking sequence ABABABACABAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002946
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #28 based on stacking
 sequence ABABABACABAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002946
_cod_struct_determination_method theoretical
_database_code_amcsd 0003035
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #29a based on stacking sequence ABABABACACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002947
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #29a based on stacking
 sequence ABABABACACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002947
_cod_struct_determination_method theoretical
_database_code_amcsd 0003036
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #29b based on stacking sequence ABABABACACBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002948
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #29b based on stacking
 sequence ABABABACACBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002948
_cod_struct_determination_method theoretical
_database_code_amcsd 0003037
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #30 based on stacking sequence ABABABACBABC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002949
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #30 based on stacking
 sequence ABABABACBABC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002949
_cod_struct_determination_method theoretical
_database_code_amcsd 0003038
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #31 based on stacking sequence ABABABACBCBC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002950
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #31 based on stacking
 sequence ABABABACBCBC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002950
_cod_struct_determination_method theoretical
_database_code_amcsd 0003039
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #32a based on stacking sequence ABABABCABCAC Note: Atoms Mg, Si, and O are assigned to atomic positions just for convenience.
Thompson, R. M.; Downs, R. T.; American Mineralogist 88 (2003) 653–666; doi:10.2138/am-2003-0419

data_9002951
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #32a based on stacking
 sequence ABABABCABCAC Note: Atoms Mg, Si, and O are assigned to atomic
 positions just for convenience.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               666
_journal_paper_doi               10.2138/am-2003-0419
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(Si2O6)
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_mineral           Pyroxene-ideal
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.
_cell_angle_gamma                90
_cell_length_a                   19.5959179423
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            24
_cell_volume                     407.294
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002951
_cod_struct_determination_method theoretical
_database_code_amcsd 0003040