LMucko/crystallography-open-database huggingface dataset:
(RS)-4-p-Toluenesulfinylcyclohexa-1,4-dienecarboxylic Acid Ethyl Ester
Retoux, R.; Molenkamp, J.; Bonfand, E.; Gosselin, P.; Maignan, C.; Acta Crystallographica, Section C: Crystal Structure Communications 52 (1996) 2290–2292; doi:10.1107/s0108270196005744

data_2000010
_publ_section_title
;
 (RS)-4-p-Toluenesulfinylcyclohexa-1,4-dienecarboxylic Acid Ethyl Ester
;
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              2290
_journal_page_last               2292
_journal_paper_doi               10.1107/s0108270196005744
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H18 O3 S'
_chemical_melting_point          355.5
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.668(7)
_cell_length_b                   5.2391(12)
_cell_length_c                   10.4134(15)
_cell_volume                     1509.479
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.042
_cod_original_formula_sum        'C16 H18 O3 S1'
_cod_database_code               2000010
Structure determination of (1S;S~s~)-3-methoxy-1-phenyl-2-(p-tolylsulfinyl)-2-propen-1-ol (C~17~H~18~O~3~S)
Retoux, R.; Guillot, C.; Maignan, C.; Acta Crystallographica, Section C: Crystal Structure Communications 49 (1993) 629–630; doi:10.1107/s0108270192011235

data_2000011
_publ_section_title
;
 Structure determination of
 (1S;S~s~)-3-methoxy-1-phenyl-2-(p-tolylsulfinyl)-2-propen-1-ol
 (C~17~H~18~O~3~S)
;
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              629
_journal_page_last               630
_journal_paper_doi               10.1107/s0108270192011235
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H18 O3 S'
_chemical_melting_point          396
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0123(5)
_cell_length_b                   7.5297(9)
_cell_length_c                   29.094(2)
_cell_volume                     1536.178
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.31
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.028
_cod_original_formula_sum        'C17 H18 O3 S1'
_cod_database_code               2000011
(5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
Retoux, R.; Hayes, P.; Maignan, C.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 93–94; doi:10.1107/s0108270194007298

data_2000012
_publ_section_title
;
 (5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
;
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              93
_journal_page_last               94
_journal_paper_doi               10.1107/s0108270194007298
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H20 O3 S'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9680(14)
_cell_length_b                   8.1104(11)
_cell_length_c                   23.761(3)
_cell_volume                     1535.523
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.265
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_gt          0.0514
_cod_original_formula_sum        'C16 H20 O3 S1'
_cod_database_code               2000012
The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide: (1S,2R,3S,SR)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
Gosselin, P.; Bonfand, E.; Maignan, C.; Retoux, R.; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 94–; doi:10.1107/s0108270194007304

data_2000013
_publ_section_title
;
 The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide:
 (1S,2R,3S,SR)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
;
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              94
_journal_paper_doi               10.1107/s0108270194007304
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H17 N O3 S'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5143(7)
_cell_length_b                   11.8171(6)
_cell_length_c                   14.7520(9)
_cell_volume                     1484.263
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.358
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_gt          0.0419
_cod_original_formula_sum        'C16 H17 N1 O3 S1'
_cod_database_code               2000013
An Improved High Yield Synthesis Procedure and Reactivity of W~6~S~8~(4-tert-butylpyridine)~6~
Venkataraman, D.; Rayburn, Lori L.; Hill, Laurie I.; Jin, Song; Malik, Abds-Sami; Turneau, Kevin J.; DiSalvo, Francis J.; Inorganic Chemistry 38 (1999) 828–830; doi:10.1021/ic980967s

data_2000016
_publ_section_title
;
 An Improved High Yield Synthesis Procedure and Reactivity of
 W~6~S~8~(4-tert-butylpyridine)~6~
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              828
_journal_page_last               830
_journal_paper_doi               10.1021/ic980967s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C32 H72 Cl14 N2 W6'
_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
_cell_angle_beta                 90.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.825(2)
_cell_length_b                   11.691(2)
_cell_length_c                   18.568(5)
_cell_volume                     2784.022
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_description       blocks
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_gt          0.0496
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000016
Packing Principles of Thioether Derivatives of Triarylamine Silver Salts
Chen, Banglin; Lee, Stephen; Venkataraman, D.; DiSalvo, Francis J.; Lobkovsky, Emil; Nakayama, Miki; Crystal Growth & Design 2 (2002) 101–105; doi:10.1021/cg010030t

data_2000018
_publ_section_title
;
 Packing Principles of Thioether Derivatives of Triarylamine Silver Salts
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1021/cg010030t
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C124 H120 Ag4 F12 N4 O12 S16'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.197(3)
_cell_angle_beta                 93.272(3)
_cell_angle_gamma                102.595(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1922(11)
_cell_length_b                   14.2843(15)
_cell_length_c                   23.164(2)
_cell_volume                     3234.121
_diffrn_ambient_temperature      173
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_gt          0.0501
_cod_database_code               2000018
Packing Principles of Thioether Derivatives of Triarylamine Silver Salts
Chen, Banglin; Lee, Stephen; Venkataraman, D.; DiSalvo, Francis J.; Lobkovsky, Emil; Nakayama, Miki; Crystal Growth & Design 2 (2002) 101–105; doi:10.1021/cg010030t

data_2000019
_publ_section_title
;
 Packing Principles of Thioether Derivatives of Triarylamine Silver Salts
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1021/cg010030t
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C33 H45 Ag Cl N O7 S3'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.404(8)
_cell_angle_beta                 87.048(8)
_cell_angle_gamma                79.495(8)
_cell_formula_units_Z            2
_cell_length_a                   11.033(4)
_cell_length_b                   12.524(4)
_cell_length_c                   13.345(4)
_cell_volume                     1707.965
_diffrn_ambient_temperature      173
_exptl_crystal_colour            colorless
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_gt          0.0599
_cod_original_formula_sum        'C33 H45 Ag1 Cl1 N1 O7 S3'
_cod_database_code               2000019
Packing Principles of Thioether Derivatives of Triarylamine Silver Salts
Chen, Banglin; Lee, Stephen; Venkataraman, D.; DiSalvo, Francis J.; Lobkovsky, Emil; Nakayama, Miki; Crystal Growth & Design 2 (2002) 101–105; doi:10.1021/cg010030t

data_2000020
_publ_section_title
;
 Packing Principles of Thioether Derivatives of Triarylamine Silver Salts
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1021/cg010030t
_journal_volume                  2
_journal_year                    2002
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.079(1)
_cell_angle_beta                 105.808(1)
_cell_angle_gamma                118.420(1)
_cell_formula_units_Z            2
_cell_length_a                   15.7848(6)
_cell_length_b                   15.8557(6)
_cell_length_c                   19.2559(7)
_cell_volume                     3917.052
_diffrn_ambient_temperature      173
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.694
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_gt          0.0875
_cod_database_code               2000020
An Improved High Yield Synthesis Procedure and Reactivity of W~6~S~8~(4-tert-butylpyridine)~6~
Venkataraman, D.; Rayburn, Lori L.; Hill, Laurie I.; Jin, Song; Malik, Abds-Sami; Turneau, Kevin J.; DiSalvo, Francis J.; Inorganic Chemistry 38 (1999) 828–830; doi:10.1021/ic980967s

data_2000021
_publ_section_title
;
 An Improved High Yield Synthesis Procedure and Reactivity of
 W~6~S~8~(4-tert-butylpyridine)~6~
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              828
_journal_page_last               830
_journal_paper_doi               10.1021/ic980967s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C65 H137 N13 S8 W6'
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.432(4)
_cell_length_b                   19.432(4)
_cell_length_c                   22.574(4)
_cell_volume                     8524.002
_diffrn_ambient_temperature      173
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.907
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_gt          0.0579
_cod_database_code               2000021
An Improved High Yield Synthesis Procedure and Reactivity of W~6~S~8~(4-tert-butylpyridine)~6~
Venkataraman, D.; Rayburn, Lori L.; Hill, Laurie I.; Jin, Song; Malik, Abds-Sami; Turneau, Kevin J.; DiSalvo, Francis J.; Inorganic Chemistry 38 (1999) 828–830; doi:10.1021/ic980967s

data_2000022
_publ_section_title
;
 An Improved High Yield Synthesis Procedure and Reactivity of
 W~6~S~8~(4-tert-butylpyridine)~6~
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              828
_journal_page_last               830
_journal_paper_doi               10.1021/ic980967s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C48 H102 P6 S8 W6'
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.481(3)
_cell_length_b                   17.481(3)
_cell_length_c                   19.935(4)
_cell_volume                     5275.692
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_description       blocks
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.0402
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2000022
The Dean-Evans Relation in ^31^P NMR Spectroscopy and Its Application to the Chemistry of Octahedral Tungsten Sulfide Clusters
Jin, Song; Adamchuk, Jennifer; Xiang, Bosong; DiSalvo, Francis J.; Journal of the American Chemical Society 124 (2002) 9229–9240; doi:10.1021/ja0257873

data_2000026
_publ_section_title
;
 The Dean-Evans Relation in ^31^P NMR Spectroscopy and Its Application
 to the Chemistry of Octahedral Tungsten Sulfide Clusters
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9229
_journal_page_last               9240
_journal_paper_doi               10.1021/ja0257873
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C84 H156 P6 S8 W6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.980(2)
_cell_angle_beta                 74.256(2)
_cell_angle_gamma                78.297(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0562(10)
_cell_length_b                   16.2762(10)
_cell_length_c                   20.4880(13)
_cell_volume                     4728.233
_diffrn_ambient_temperature      173
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.0498
_cod_database_code               2000026
Synthesis and X-Ray Crystal Structure of K~4~PbTe~3~.2(en)
C. D. W. Jones; F. J. DiSalvo; R. C. Haushalter; Inorganic Chemistry 37 (1998) 821–823; doi:10.1021/ic970882b

data_2000027
_publ_contact_author
;
Dr. R.C Haushalter
Symyx Technologies
420 Oakmead Parkway
Sunnyvale, CA 94086
;
_publ_contact_author_email       bhaushalter@symyx.com
_publ_contact_author_fax         408-732-3949
_publ_contact_author_phone       408-764-2050
_publ_section_title
;
Synthesis and X-Ray Crystal Structure of K~4~PbTe~3~.2(en)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              821
_journal_page_last               823
_journal_paper_doi               10.1021/ic970882b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C4 H16 K4 N4 Pb Te3'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.21(2)
_cell_angle_beta                 82.77(2)
_cell_angle_gamma                65.69(2)
_cell_formula_units_Z            2
_cell_length_a                   9.044(2)
_cell_length_b                   9.325(3)
_cell_length_c                   13.986(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.39
_cell_measurement_theta_min      14.3
_cell_volume                     1017.609
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    13.325
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    2.828
_exptl_crystal_description       columnar
_exptl_crystal_F_000             764.0
_refine_diff_density_max         1.23
_refine_diff_density_min         -2.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.823
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.0384
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_obs         0.0430
_cod_original_formula_sum        'C4 H16 K4 N4 Pb1 Te3'
_cod_database_code               2000027
Synthesis and Structure of the One-Dimensional Polymer Li(NHCH~2~CH~2~NH~2~)
Kowach, Glen R.; Warren, Christopher J.; Haushalter, Robert C.; DiSalvo, Francis J.; Inorganic Chemistry 37 (1998) 156–159; doi:10.1021/ic970778u

data_2000028
_publ_section_title
;
 Synthesis and Structure of the One-Dimensional Polymer Li(NHCH~2~CH~2~NH~2~)
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              156
_journal_page_last               159
_journal_paper_doi               10.1021/ic970778u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C8 H28 Li4 N8'
_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
_cell_angle_beta                 103.25(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.942(3)
_cell_length_b                   9.2637(9)
_cell_length_c                   13.877(3)
_cell_volume                     1619.435
_diffrn_ambient_temperature      ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.08
_exptl_crystal_description       needles
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_gt          0.047
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-16

 Marking atoms 'C1', 'N2', 'H1', 'H2', 'H3', 'H4' and 'C2?', 'N1?' as
 belonging to disorder groups '1' and '2' with the occupancies of 0.75
 and 0.25 respectively.

 Antanas Vaitkus,
 2017-08-16

 Removing 6 symmetrically equivalent atoms:

 N3B* N 0.5597(2) -0.1406(3) -0.0373(2)
 Li1B* Li 0.4187(3) -0.0244(5) -0.0673(3)
 N8B* N 0.4316(2) 0.1251(3) 0.5384(2)
 Li4B* Li 0.5727(3) 0.0207(5) 0.5734(3)
 H22B* H 0.373(2) 0.109(3) 0.542(2)
 H7B* H 0.617(2) -0.137(3) -0.041(2)

 Antanas Vaitkus,
 2017-08-16
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000028
Novel octahedral tungsten sulfidocyanide cluster anion [W~6~S~8~(CN)~6~]^6-^
Jin, Song; DiSalvo, Francis J.; Chemical Communications  (2001) 1586–1587; doi:10.1039/B104161B

data_2000030
_publ_section_title
;
 Novel octahedral tungsten sulfidocyanide cluster anion [W~6~S~8~(CN)~6~]^6-^
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1586
_journal_page_last               1587
_journal_paper_doi               10.1039/B104161B
_journal_year                    2001
_chemical_formula_sum            'C42 H108 N6 Na6 O18 S26 W6'
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   26.497(3)
_cell_length_b                   26.497(3)
_cell_length_c                   12.1761(19)
_cell_volume                     7403.418
_diffrn_ambient_temperature      165
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       block
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_gt          0.0249
_cod_duplicate_entry             7112141
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2000030