#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:53:23 +0200 (Mon, 07 Mar 2016) $
#$Revision: 669 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000927.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_20000927
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     H4C4SO
_chemical_formula_sum            'C8 H8 O2 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                79.65291228
_cell_angle_beta                 88.00612764
_cell_angle_gamma                81.27693702
_cell_formula_units_Z            2
_cell_length_a                   5.37088658
_cell_length_b                   6.04416976
_cell_length_c                   6.46780327
_cell_volume                     204.152
_cod_data_source_file            0149.cif
_cod_data_source_block           H4C4SO
_cod_original_cell_volume        204.151641923
_cod_chemical_formula_sum_orig   'H8 C8 S2 O2'
_tcod_database_code              20000927
_tcod_source_structure_database_id 0149
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0149
_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 0.218344 0.847950 0.760880 1
C C2 1 0.714327 0.347115 0.263250 1
C C3 1 0.031557 0.996343 0.389436 1
C C4 1 0.532359 0.495874 0.890082 1
C C5 1 0.987356 0.949405 0.627647 1
C C6 1 0.485051 0.448705 0.127935 1
C C7 1 0.792985 0.094901 0.270359 1
C C8 1 0.294988 0.595290 0.769487 1
H H9 1 0.672025 0.375461 0.424731 1
H H10 1 0.179225 0.878274 0.922159 1
H H11 1 0.171864 0.112911 0.359127 1
H H12 1 0.673323 0.611903 0.861347 1
H H13 1 0.378050 0.936010 0.702846 1
H H14 1 0.873789 0.436593 0.207926 1
H H15 1 0.114806 0.835363 0.343487 1
H H16 1 0.615784 0.334812 0.844379 1
O O17 1 0.777975 0.993721 0.706698 1
O O18 1 0.274594 0.493224 0.205051 1
S S19 1 0.627134 0.937389 0.167928 1
S S20 1 0.128148 0.438292 0.667366 1
