#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:56:01 +0200 (Mon, 07 Mar 2016) $
#$Revision: 831 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001088.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_20001088
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     HC3S2NO
_chemical_formula_sum            'C6 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                89.08256984
_cell_angle_beta                 84.72026582
_cell_angle_gamma                88.50599163
_cell_formula_units_Z            2
_cell_length_a                   3.96497333
_cell_length_b                   4.46368639
_cell_length_c                   12.14274348
_cell_volume                     213.903
_cod_data_source_file            0310.cif
_cod_data_source_block           HC3S2NO
_cod_original_cell_volume        213.902566547
_cod_chemical_formula_sum_orig   'H2 C6 S4 N2 O2'
_tcod_database_code              20001088
_tcod_source_structure_database_id 0310
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0310
_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 0.856301 0.690032 0.198400 1
C C2 1 0.356281 0.690059 0.698397 1
C C3 1 0.388819 0.165790 0.807555 1
C C4 1 0.888842 0.165759 0.307559 1
C C5 1 0.732830 0.373450 0.224861 1
C C6 1 0.232807 0.373478 0.724856 1
H H7 1 0.915354 0.733788 0.362199 1
H H8 1 0.415318 0.733819 0.862197 1
N N9 1 0.887643 0.861360 0.291397 1
N N10 1 0.387608 0.861390 0.791395 1
O O11 1 0.481264 0.289105 0.182677 1
O O12 1 0.981244 0.289129 0.682670 1
S S13 1 0.473668 0.291362 0.930351 1
S S14 1 0.973677 0.291337 0.430354 1
S S15 1 0.926671 0.796458 0.068814 1
S S16 1 0.426673 0.796480 0.568811 1
