#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:28:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 584 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000843.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_20000843
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     H4C8S2O
_chemical_formula_sum            'C8 H4 O 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                98.21968376
_cell_angle_beta                 92.17891247
_cell_angle_gamma                105.99661653
_cell_formula_units_Z            1
_cell_length_a                   3.74437560
_cell_length_b                   6.77640745
_cell_length_c                   7.35789674
_cell_volume                     177.033
_cod_data_source_file            0064.cif
_cod_data_source_block           H4C8S2O
_cod_original_cell_volume        177.033076685
_cod_chemical_formula_sum_orig   'H4 C8 S2 O1'
_tcod_database_code              20000843
_tcod_source_structure_database_id 0064
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0064
_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 0.151721 0.712593 0.539533 1
C C2 1 0.104547 0.647585 0.709615 1
C C3 1 0.087840 0.564981 0.377066 1
C C4 1 0.017262 0.433643 0.722879 1
C C5 1 0.953415 0.351267 0.389417 1
C C6 1 0.930620 0.286161 0.559994 1
C C7 1 0.052524 0.369202 0.902900 1
C C8 1 0.188597 0.628686 0.199422 1
H H9 1 0.888856 0.237958 0.265054 1
H H10 1 0.155774 0.761201 0.833560 1
H H11 1 0.238172 0.877280 0.530990 1
H H12 1 0.848168 0.121471 0.568516 1
O O13 1 0.956519 0.499587 0.048127 1
S S14 1 0.523699 0.832709 0.170878 1
S S15 1 0.175659 0.163456 0.939137 1
