LMucko/crystallography-open-database huggingface dataset:
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020927
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H8 S4'
_chemical_formula_weight         280.42
_chemical_name_common            2(2)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.1411(2)
_cell_length_b                   17.84450(10)
_cell_length_c                   7.78110(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1949.20(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.433
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020927
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020928
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C14 H12 S4'
_chemical_formula_weight         308.48
_chemical_name_common            2(3)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5766(2)
_cell_length_b                   9.0725(2)
_cell_length_c                   16.9590(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1473.46(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.391
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020928
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020929
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H16 S4'
_chemical_formula_weight         336.53
_chemical_name_common            2(4)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1967(3)
_cell_length_b                   14.24010(10)
_cell_length_c                   10.5372(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1716.46(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.302
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020929
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020930
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H20 S4'
_chemical_formula_weight         364.58
_chemical_name_common            2(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.344(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5655(4)
_cell_length_b                   17.0633(13)
_cell_length_c                   13.2346(11)
_cell_measurement_temperature    200(2)
_cell_volume                     1030.72(15)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.175
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020930
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020931
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C21.5 H24 S4'
_chemical_formula_weight         410.65
_chemical_name_common            2(5)toluene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0535(2)
_cell_length_b                   17.2585(3)
_cell_length_c                   13.7264(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2138.39(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.276
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21.50 H24 S4'
_cod_database_code               4020931
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020932
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H8 Se4'
_chemical_formula_weight         468.02
_chemical_name_common            9(2)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8752(5)
_cell_length_b                   10.7861(7)
_cell_length_c                   8.9165(6)
_cell_measurement_temperature    200(2)
_cell_volume                     713.86(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    2.177
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020932
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020933
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C14 H12 Se4'
_chemical_formula_weight         496.08
_chemical_name_common            9(3)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.429(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.84900(10)
_cell_length_b                   9.9930(3)
_cell_length_c                   9.0890(3)
_cell_measurement_temperature    200(2)
_cell_volume                     778.37(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    2.117
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020933
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020934
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H16 Se4'
_chemical_formula_weight         524.13
_chemical_name_common            9(4)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.882(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4801(11)
_cell_length_b                   11.5370(15)
_cell_length_c                   8.7178(12)
_cell_measurement_temperature    200(2)
_cell_volume                     850.45(19)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    2.047
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020934
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020935
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C18 H20 Se4'
_chemical_formula_weight         552.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5218(2)
_cell_length_b                   17.4976(7)
_cell_length_c                   13.9348(6)
_cell_measurement_temperature    200(2)
_cell_volume                     1101.93(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.664
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020935
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020936
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C21 H18 S6'
_chemical_formula_weight         462.71
_chemical_name_common            8(3)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2152(11)
_cell_length_b                   11.9501(7)
_cell_length_c                   10.3237(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2219.7(2)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.385
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020936
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020937
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C24 H24 S6'
_chemical_formula_weight         504.79
_chemical_name_common            8(4)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2201(2)
_cell_length_b                   14.9367(5)
_cell_length_c                   14.3750(5)
_cell_measurement_temperature    200(2)
_cell_volume                     1305.60(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.284
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020937
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020938
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C31 H32 S6'
_chemical_formula_weight         596.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.7440(10)
_cell_angle_beta                 84.1480(10)
_cell_angle_gamma                66.1590(10)
_cell_formula_units_Z            4
_cell_length_a                   13.5312(2)
_cell_length_b                   14.47880(10)
_cell_length_c                   18.0220(2)
_cell_measurement_temperature    200(2)
_cell_volume                     3192.28(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.242
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020938
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020939
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H30 S6'
_chemical_formula_weight         546.87
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.01340(10)
_cell_length_b                   24.01340(10)
_cell_length_c                   9.86980(10)
_cell_measurement_temperature    200(2)
_cell_volume                     4928.86(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.105
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4020939