#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:59:04 +0200 (Mon, 07 Mar 2016) $
#$Revision: 607 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000866.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_20000866
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     H4C6S2O
_chemical_formula_sum            'C6 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                102.32094117
_cell_angle_beta                 100.05868467
_cell_angle_gamma                104.63686300
_cell_formula_units_Z            1
_cell_length_a                   4.58355427
_cell_length_b                   5.29052387
_cell_length_c                   6.60988128
_cell_volume                     147.015
_cod_data_source_file            0087.cif
_cod_data_source_block           H4C6S2O
_cod_original_cell_volume        147.015448729
_cod_chemical_formula_sum_orig   'H4 C6 S2 O1'
_tcod_database_code              20000866
_tcod_source_structure_database_id 0087
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0087
_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 0.146370 0.975593 0.287078 1
C C2 1 0.118086 0.157095 0.470708 1
C C3 1 0.939405 0.036529 0.590774 1
C C4 1 0.978953 0.712212 0.266258 1
C C5 1 0.044664 0.427365 0.938857 1
C C6 1 0.849678 0.150843 0.792123 1
H H7 1 0.838692 0.008834 0.891584 1
H H8 1 0.286996 0.040529 0.182386 1
H H9 1 0.233428 0.371534 0.512514 1
H H10 1 0.611466 0.164704 0.751533 1
O O11 1 0.913032 0.467668 0.111694 1
S S12 1 0.788153 0.685300 0.471394 1
S S13 1 0.343126 0.645738 0.906112 1
