#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:52:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 818 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001075.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_20001075
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                72.50861494
_cell_angle_beta                 77.30098613
_cell_angle_gamma                79.52686679
_cell_formula_units_Z            2
_cell_length_a                   4.70318746
_cell_length_b                   5.89196719
_cell_length_c                   5.97450583
_cell_volume                     152.846
_cod_data_source_file            0297.cif
_cod_data_source_block           HC2SNO2
_cod_original_cell_volume        152.846286685
_cod_chemical_formula_sum_orig   'H2 C4 S2 N2 O4'
_tcod_database_code              20001075
_tcod_source_structure_database_id 0297
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0297
_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 0.113734 0.709068 0.262262 1
C C2 1 0.113844 0.208863 0.762307 1
C C3 1 0.810473 0.350761 0.786031 1
C C4 1 0.810375 0.850988 0.285911 1
H H5 1 0.657768 0.622436 0.139370 1
H H6 1 0.657864 0.122296 0.639405 1
N N7 1 0.606824 0.729901 0.253889 1
N N8 1 0.606919 0.229652 0.754031 1
O O9 1 0.755994 0.543717 0.837931 1
O O10 1 0.755900 0.043967 0.337770 1
O O11 1 0.315901 0.854145 0.261805 1
O O12 1 0.315986 0.353883 0.761997 1
S S13 1 0.185813 0.436490 0.239438 1
S S14 1 0.185938 0.936342 0.739301 1
