#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:38:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 634 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000893.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_20000893
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     H6C7S2
_chemical_formula_sum            'C7 H6 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                67.01077347
_cell_angle_beta                 55.90851961
_cell_angle_gamma                69.19076163
_cell_formula_units_Z            1
_cell_length_a                   5.79578904
_cell_length_b                   5.23211924
_cell_length_c                   7.27830039
_cell_volume                     165.549
_cod_data_source_file            0114.cif
_cod_data_source_block           H6C7S2
_cod_original_cell_volume        165.549473319
_cod_chemical_formula_sum_orig   'H6 C7 S2'
_tcod_database_code              20000893
_tcod_source_structure_database_id 0114
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0114
_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 0.893936 0.671852 0.313841 1
C C2 1 0.818463 0.692897 0.528845 1
C C3 1 0.959911 0.471074 0.632868 1
C C4 1 0.097678 0.433673 0.247975 1
C C5 1 0.150355 0.526391 0.856999 1
C C6 1 0.930047 0.411608 0.863758 1
C C7 1 0.222677 0.341849 0.045816 1
H H8 1 0.960394 0.183236 0.933549 1
H H9 1 0.069477 0.746293 0.867167 1
H H10 1 0.796217 0.820200 0.212913 1
H H11 1 0.664050 0.861724 0.608667 1
H H12 1 0.345424 0.520869 0.693235 1
H H13 1 0.715639 0.498725 0.981375 1
S S14 1 0.193870 0.235670 0.461944 1
S S15 1 0.439962 0.031343 0.010361 1
