#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:54:50 +0200 (Mon, 07 Mar 2016) $
#$Revision: 826 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001083.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_20001083
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                73.13656626
_cell_angle_beta                 80.25075186
_cell_angle_gamma                78.17913158
_cell_formula_units_Z            2
_cell_length_a                   4.62347547
_cell_length_b                   5.19465388
_cell_length_c                   6.96304379
_cell_volume                     155.566
_cod_data_source_file            0305.cif
_cod_data_source_block           HC2SNO2
_cod_original_cell_volume        155.566488541
_cod_chemical_formula_sum_orig   'H2 C4 S2 N2 O4'
_tcod_database_code              20001083
_tcod_source_structure_database_id 0305
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0305
_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 0.336208 0.900185 0.219543 1
C C2 1 0.336420 0.399113 0.719927 1
C C3 1 0.841804 0.292612 0.790531 1
C C4 1 0.841769 0.793254 0.289910 1
H H5 1 0.674954 0.632607 0.093730 1
H H6 1 0.675462 0.131271 0.594568 1
N N7 1 0.622717 0.754627 0.191615 1
N N8 1 0.622976 0.253361 0.692403 1
O O9 1 0.798465 0.343768 0.953245 1
O O10 1 0.798687 0.843312 0.453000 1
O O11 1 0.124428 0.766024 0.178946 1
O O12 1 0.124656 0.264481 0.679920 1
S S13 1 0.252630 0.189805 0.274276 1
S S14 1 0.252882 0.689259 0.773801 1
