LMucko/crystallography-open-database huggingface dataset:
Stepwise dehydration of Sr-exchanged heulandite: A single-crystal X-ray study Note: dehydrated at 250 deg C, measured at -170 deg C
Dobelin, N.; Armbruster, T.; American Mineralogist 88 (2003) 527–533; doi:

data_9002906
_publ_section_title
;
 Stepwise dehydration of Sr-exchanged heulandite:
 A single-crystal X-ray study
 Note: dehydrated at 250 deg C, measured at -170 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              527
_journal_page_last               533
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al4.5 H21.04 O44.3 Si13.5 Sr1.73'
_chemical_name_mineral           Heulandite-Sr
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.76
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.60
_cell_length_b                   17.59
_cell_length_c                   7.408
_cell_volume                     2047.776
_database_code_amcsd             0002995
_exptl_crystal_density_diffrn    2.242
_cod_original_formula_sum        'Sr1.73 (Si13.5 Al4.5) O44.3 H21.04'
_cod_database_code               9002906
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #1 based on HCP stacking sequence ABAB. Has the bonding topology of observed HT-C2/c pyroxenes. 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_9002907
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #1 based on HCP
 stacking sequence ABAB. Has the bonding topology of observed HT-C2/c
 pyroxenes. 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                 117.93835
_cell_angle_gamma                90
_cell_length_a                   7.39369100427
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            8
_cell_volume                     135.765
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002907
_cod_struct_determination_method theoretical
_database_code_amcsd 0002996
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #2 based on stacking sequence ABAC. Ideal analogue of protopyroxene, high-P protopyroxene. 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_9002908
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #2 based on stacking
 sequence ABAC. Ideal analogue of protopyroxene, high-P protopyroxene. 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
_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                   6.53197264742
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            8
_cell_volume                     135.765
_exptl_crystal_density_diffrn    9.823
_cod_original_cell_volume        135.764
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               9002908
_cod_struct_determination_method theoretical
_database_code_amcsd 0002997
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #3a based on stacking sequence ABABCACABCBC 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_9002909
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #3a based on stacking
 sequence ABABCACABCBC 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                 100.024987862
_cell_angle_gamma                90
_cell_length_a                   6.63324958071
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            8
_cell_volume                     135.765
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002909
_cod_struct_determination_method theoretical
_database_code_amcsd 0002998
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #3b based on stacking sequence ABABCACABCBC. Ideal analogue of low clinopyroxene. 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_9002910
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #3b based on stacking
 sequence ABABCACABCBC. Ideal analogue of low clinopyroxene. 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                 109.471220634
_cell_angle_gamma                90
_cell_length_a                   6.92820323028
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            8
_cell_volume                     135.765
_exptl_crystal_density_diffrn    9.823
_cod_original_cell_volume        135.764
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002910
_cod_struct_determination_method theoretical
_database_code_amcsd 0002999
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #4 based on CCP stacking sequence ABCABCABCABC. Ideal analogue of HP-C2/c pyroxene and eight-coordinaSiEd Mg2-C2/c pyroxene. 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_9002911
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #4 based on CCP
 stacking sequence ABCABCABCABC. Ideal analogue of HP-C2/c pyroxene and
 eight-coordinaSiEd Mg2-C2/c pyroxene. 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                   6.63324958071
_cell_length_b                   6.0
_cell_length_c                   3.46410161514
_cell_formula_units_Z            8
_cell_volume                     135.765
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002911
_cod_struct_determination_method theoretical
_database_code_amcsd 0003000
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #5 based on stacking sequence ABABABAC 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_9002912
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #5 based on stacking
 sequence ABABABAC 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                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002912
_cod_struct_determination_method theoretical
_database_code_amcsd 0003001
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #6 based on stacking sequence ABABACBC 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_9002913
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #6 based on stacking
 sequence ABABACBC 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                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002913
_cod_struct_determination_method theoretical
_database_code_amcsd 0003002
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #7 based on stacking sequence ABABACAC 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_9002914
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #7 based on stacking
 sequence ABABACAC 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           29
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002914
_cod_struct_determination_method theoretical
_database_code_amcsd 0003003
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #8a based on stacking sequence ABABCABC 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_9002915
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #8a based on stacking
 sequence ABABCABC 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                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002915
_cod_struct_determination_method theoretical
_database_code_amcsd 0003004
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #8b based on stacking sequence ABABCABC 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_9002916
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #8b based on stacking
 sequence ABABCABC 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                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002916
_cod_struct_determination_method theoretical
_database_code_amcsd 0003005
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #9a based on stacking sequence ABABCBAC 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_9002917
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #9a based on stacking
 sequence ABABCBAC 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                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002917
_cod_struct_determination_method theoretical
_database_code_amcsd 0003006
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #9b based on stacking sequence ABABCBAC 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_9002918
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #9b based on stacking
 sequence ABABCBAC 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                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002918
_cod_struct_determination_method theoretical
_database_code_amcsd 0003007
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #10 based on stacking sequence ABACBABC. Ideal analogue to orthopyroxene. 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_9002919
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #10 based on stacking
 sequence ABACBABC. Ideal analogue to orthopyroxene. 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
_symmetry_space_group_name_H-M   'P 21 c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.0639452948
_cell_length_b                   6
_cell_length_c                   3.46410161514
_cell_formula_units_Z            16
_cell_volume                     271.529
_exptl_crystal_density_diffrn    9.823
_cod_original_formula_sum        'Si Mg O3'
_cod_database_code               9002919
_cod_struct_determination_method theoretical
_database_code_amcsd 0003008
Model pyroxenes I: Ideal pyroxene topologies Pyroxene #11a based on stacking sequence ABABABABCABC 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_9002920
_publ_section_title
;Model pyroxenes I: Ideal pyroxene topologies Pyroxene #11a based on stacking
 sequence ABABABABCABC 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        'Si Mg O3'
_cod_database_code               9002920
_cod_struct_determination_method theoretical
_database_code_amcsd 0003009