#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:39:38 +0200 (Mon, 07 Mar 2016) $
#$Revision: 596 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000855.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_20000855
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                94.97444219
_cell_angle_beta                 104.93574186
_cell_angle_gamma                95.48733910
_cell_formula_units_Z            1
_cell_length_a                   4.52318577
_cell_length_b                   5.39763662
_cell_length_c                   7.20087685
_cell_volume                     167.951
_cod_data_source_file            0076.cif
_cod_data_source_block           H6C7S2
_cod_original_cell_volume        167.950775883
_cod_chemical_formula_sum_orig   'H6 C7 S2'
_tcod_database_code              20000855
_tcod_source_structure_database_id 0076
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0076
_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 0.615169 0.707845 0.883387 1
C C2 1 0.723133 0.714108 0.713894 1
C C3 1 0.438395 0.487038 0.885968 1
C C4 1 0.626257 0.500568 0.585790 1
C C5 1 0.282029 0.401735 0.036905 1
C C6 1 0.662096 0.459668 0.383916 1
C C7 1 0.410999 0.559287 0.231510 1
H H8 1 0.034526 0.415601 0.986552 1
H H9 1 0.675586 0.262345 0.341072 1
H H10 1 0.865723 0.872676 0.686709 1
H H11 1 0.673933 0.859631 0.999747 1
H H12 1 0.308603 0.204051 0.051981 1
H H13 1 0.882277 0.563749 0.382844 1
S S14 1 0.293585 0.832202 0.272857 1
S S15 1 0.401869 0.282958 0.676560 1
