#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:56:16 +0200 (Mon, 07 Mar 2016) $
#$Revision: 832 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001089.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_20001089
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     HC2SNO2
_chemical_formula_sum            'C4 H2 N2 O4 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                70.58677975
_cell_angle_beta                 82.91866956
_cell_angle_gamma                78.65623362
_cell_formula_units_Z            2
_cell_length_a                   4.67042073
_cell_length_b                   6.10495715
_cell_length_c                   6.19780781
_cell_volume                     163.093
_cod_data_source_file            0311.cif
_cod_data_source_block           HC2SNO2
_cod_original_cell_volume        163.092729743
_cod_chemical_formula_sum_orig   'H2 C4 S2 N2 O4'
_tcod_database_code              20001089
_tcod_source_structure_database_id 0311
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0311
_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 0.916583 0.240205 0.716748 1
C C2 1 0.627293 0.249509 0.853574 1
C C3 1 0.916646 0.740221 0.216712 1
C C4 1 0.627360 0.749508 0.353546 1
H H5 1 0.437003 0.179910 0.594997 1
H H6 1 0.437079 0.679926 0.094958 1
N N7 1 0.410783 0.243445 0.731316 1
N N8 1 0.410847 0.743469 0.231274 1
O O9 1 0.958813 0.241648 0.518572 1
O O10 1 0.958866 0.741697 0.018526 1
O O11 1 0.135198 0.733476 0.352351 1
O O12 1 0.135126 0.233492 0.852382 1
S S13 1 0.589821 0.278546 0.111482 1
S S14 1 0.589888 0.778530 0.611458 1
