#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:59:45 +0200 (Mon, 07 Mar 2016) $
#$Revision: 683 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000941.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_20000941
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     H4C7S3
_chemical_formula_sum            'C7 H4 S3'
_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                75.26762076
_cell_angle_beta                 75.16733651
_cell_angle_gamma                79.22949168
_cell_formula_units_Z            1
_cell_length_a                   4.93271702
_cell_length_b                   4.98092128
_cell_length_c                   7.66219731
_cell_volume                     174.501
_cod_data_source_file            0163.cif
_cod_data_source_block           H4C7S3
_cod_original_cell_volume        174.50076639
_cod_chemical_formula_sum_orig   'H4 C7 S3'
_tcod_database_code              20000941
_tcod_source_structure_database_id 0163
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0163
_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 0.650672 0.815643 0.341588 1
C C2 1 0.668852 0.833316 0.513428 1
C C3 1 0.469591 0.048423 0.589281 1
C C4 1 0.435446 0.015164 0.265566 1
C C5 1 0.535807 0.948742 0.927471 1
C C6 1 0.428563 0.119313 0.755996 1
C C7 1 0.364420 0.056960 0.098702 1
H H8 1 0.760439 0.964475 0.913320 1
H H9 1 0.783234 0.663249 0.267341 1
H H10 1 0.821693 0.700682 0.587710 1
H H11 1 0.517298 0.726920 0.941821 1
S S12 1 0.255383 0.229421 0.427220 1
S S13 1 0.216538 0.439648 0.784852 1
S S14 1 0.043915 0.272066 0.069167 1
