#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:49:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 602 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20000861
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Kim, Chiho'
'Sharma, Vinit'
'Pilania, Ghanshyam'
'Ramprasad, Rampi'
_publ_section_title
;
 A polymer dataset for accelerated property prediction and design
;
_journal_name_full               'Sci. Data'
_journal_page_first              160012
_journal_paper_doi               10.1038/sdata.2016.12
_journal_volume                  3
_journal_year                    2016
_chemical_formula_structural     H4C6S2O
_chemical_formula_sum            'C6 H4 O S2'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                77.32073046
_cell_angle_beta                 84.93915441
_cell_angle_gamma                78.69621063
_cell_formula_units_Z            1
_cell_length_a                   3.80345191
_cell_length_b                   5.52863412
_cell_length_c                   7.22719896
_cell_volume                     145.228
_cod_data_source_file            0082.cif
_cod_data_source_block           H4C6S2O
_cod_original_cell_volume        145.228351437
_cod_chemical_formula_sum_orig   'H4 C6 S2 O1'
_tcod_database_code              20000861
_tcod_source_structure_database_id 0082
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0082
_tcod_source_structure_database_version 1.2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.507621 0.845476 0.341100 1
C C2 1 0.588780 0.822190 0.531775 1
C C3 1 0.458651 0.038924 0.601294 1
C C4 1 0.310621 0.081106 0.264428 1
C C5 1 0.568418 0.099731 0.776304 1
C C6 1 0.233348 0.185433 0.067872 1
H H7 1 0.553991 0.301747 0.760663 1
H H8 1 0.601290 0.703450 0.257566 1
H H9 1 0.756649 0.660144 0.614070 1
H H10 1 0.840697 0.000491 0.806696 1
O O11 1 0.358213 0.011920 0.955504 1
S S12 1 0.222788 0.273042 0.431822 1
S S13 1 0.037282 0.481233 0.986001 1
