#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:11:51 +0200 (Mon, 07 Mar 2016) $
#$Revision: 565 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000824.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_20000824
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     H6C10S
_chemical_formula_sum            'C10 H6 S'
_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                90.00959057
_cell_angle_beta                 90.01437466
_cell_angle_gamma                94.67433752
_cell_formula_units_Z            1
_cell_length_a                   3.64867600
_cell_length_b                   5.65520000
_cell_length_c                   8.26509541
_cell_volume                     169.975
_cod_data_source_file            0045.cif
_cod_data_source_block           H6C10S
_cod_original_cell_volume        169.974683635
_cod_chemical_formula_sum_orig   'H6 C10 S1'
_tcod_database_code              20000824
_tcod_source_structure_database_id 0045
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0045
_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 0.374793 0.272304 0.835764 1
C C2 1 0.374796 0.272303 0.665196 1
C C3 1 0.514700 0.484163 0.903581 1
C C4 1 0.514703 0.484161 0.597456 1
C C5 1 0.694861 0.330199 0.166790 1
C C6 1 0.694856 0.330197 0.334246 1
C C7 1 0.564630 0.519790 0.078410 1
C C8 1 0.564630 0.519787 0.422645 1
C C9 1 0.461064 0.717215 0.165883 1
C C10 1 0.461066 0.717214 0.335196 1
H H11 1 0.354144 0.864300 0.101942 1
H H12 1 0.268821 0.121912 0.593281 1
H H13 1 0.268813 0.121913 0.907621 1
H H14 1 0.797016 0.182417 0.398931 1
H H15 1 0.797035 0.182423 0.102093 1
H H16 1 0.354143 0.864293 0.399150 1
S S17 1 0.644968 0.689260 0.750555 1
