#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:50:23 +0200 (Mon, 07 Mar 2016) $
#$Revision: 809 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001066.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_20001066
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     H3C6S2NO
_chemical_formula_sum            'C6 H3 N 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                75.17940320
_cell_angle_beta                 87.98754379
_cell_angle_gamma                84.58352300
_cell_formula_units_Z            1
_cell_length_a                   4.56180589
_cell_length_b                   4.58535072
_cell_length_c                   7.47289837
_cell_volume                     150.429
_cod_data_source_file            0288.cif
_cod_data_source_block           H3C6S2NO
_cod_original_cell_volume        150.429342295
_cod_chemical_formula_sum_orig   'H3 C6 S2 N1 O1'
_tcod_database_code              20001066
_tcod_source_structure_database_id 0288
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0288
_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 0.790781 0.662116 0.656494 1
C C2 1 0.789269 0.699377 0.461895 1
C C3 1 0.001209 0.502842 0.404793 1
C C4 1 0.001297 0.435354 0.747112 1
C C5 1 0.138469 0.465733 0.228315 1
C C6 1 0.108014 0.331194 0.934720 1
H H7 1 0.648595 0.799791 0.727650 1
H H8 1 0.646765 0.868810 0.368105 1
H H9 1 0.751977 0.485793 0.086070 1
N N10 1 0.977563 0.458414 0.075742 1
O O11 1 0.412842 0.423203 0.228862 1
S S12 1 0.200170 0.270177 0.589751 1
S S13 1 0.388660 0.061671 0.980505 1
