#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:13:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 717 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000975.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_20000975
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     H3C2SNO
_chemical_formula_sum            'C4 H6 N2 O2 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                73.48363903
_cell_angle_beta                 82.72842127
_cell_angle_gamma                64.08265389
_cell_formula_units_Z            2
_cell_length_a                   5.40291264
_cell_length_b                   5.69071572
_cell_length_c                   6.03325343
_cell_volume                     159.960
_cod_data_source_file            0197.cif
_cod_data_source_block           H3C2SNO
_cod_original_cell_volume        159.95957532
_cod_chemical_formula_sum_orig   'H6 C4 S2 N2 O2'
_tcod_database_code              20000975
_tcod_source_structure_database_id 0197
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0197
_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 0.811062 0.160414 0.742223 1
C C2 1 0.311063 0.660415 0.242226 1
C C3 1 0.937131 0.015797 0.382216 1
C C4 1 0.437134 0.515795 0.882220 1
H H5 1 0.943514 0.069990 0.893042 1
H H6 1 0.443517 0.570000 0.393043 1
H H7 1 0.663202 0.075279 0.754205 1
H H8 1 0.163210 0.575273 0.254211 1
H H9 1 0.163274 0.132983 0.535206 1
H H10 1 0.663276 0.632982 0.035209 1
N N11 1 0.974976 0.130131 0.537323 1
N N12 1 0.474985 0.630130 0.037325 1
O O13 1 0.159399 0.953125 0.233551 1
O O14 1 0.659404 0.453122 0.733556 1
S S15 1 0.663625 0.964641 0.357181 1
S S16 1 0.163628 0.464642 0.857183 1
