#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:57:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 836 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001093.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_20001093
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     HC2S2NO
_chemical_formula_sum            'C4 H2 N2 O2 S4'
_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                91.15644896
_cell_angle_beta                 89.79294457
_cell_angle_gamma                94.96860363
_cell_formula_units_Z            2
_cell_length_a                   3.56630330
_cell_length_b                   4.24680510
_cell_length_c                   12.85383536
_cell_volume                     193.905
_cod_data_source_file            0315.cif
_cod_data_source_block           HC2S2NO
_cod_original_cell_volume        193.905036229
_cod_chemical_formula_sum_orig   'H2 C4 S4 N2 O2'
_tcod_database_code              20001093
_tcod_source_structure_database_id 0315
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0315
_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 0.837055 0.670671 0.207116 1
C C2 1 0.337062 0.670672 0.707114 1
C C3 1 0.335996 0.177303 0.809549 1
C C4 1 0.835999 0.177302 0.309551 1
H H5 1 0.757552 0.218535 0.154154 1
H H6 1 0.257563 0.218537 0.654152 1
N N7 1 0.755283 0.346955 0.223047 1
N N8 1 0.255291 0.346956 0.723044 1
O O9 1 0.733885 0.842992 0.292430 1
O O10 1 0.233881 0.842993 0.792427 1
S S11 1 0.503950 0.296569 0.921493 1
S S12 1 0.003966 0.296572 0.421493 1
S S13 1 0.013089 0.794940 0.094922 1
S S14 1 0.513105 0.794943 0.594921 1
