#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:53:35 +0200 (Mon, 07 Mar 2016) $
#$Revision: 822 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001079.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_20001079
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     H2C2SN2O
_chemical_formula_sum            'C4 H4 N4 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                101.33861784
_cell_angle_beta                 90.00123181
_cell_angle_gamma                90.02206019
_cell_formula_units_Z            2
_cell_length_a                   4.75588057
_cell_length_b                   5.39784814
_cell_length_c                   6.44120727
_cell_volume                     162.128
_cod_data_source_file            0301.cif
_cod_data_source_block           H2C2SN2O
_cod_original_cell_volume        162.128225783
_cod_chemical_formula_sum_orig   'H4 C4 S2 N4 O2'
_tcod_database_code              20001079
_tcod_source_structure_database_id 0301
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0301
_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 0.151922 0.311760 0.304646 1
C C2 1 0.151992 0.799474 0.795010 1
C C3 1 0.651916 0.250910 0.230611 1
C C4 1 0.651978 0.732264 0.723509 1
H H5 1 0.912588 0.991258 0.603910 1
H H6 1 0.391578 0.990879 0.603614 1
H H7 1 0.915514 0.514587 0.120822 1
H H8 1 0.388479 0.514115 0.120436 1
N N9 1 0.402021 0.862627 0.701864 1
N N10 1 0.401604 0.384230 0.217022 1
N N11 1 0.902250 0.384331 0.217080 1
N N12 1 0.901980 0.862707 0.701900 1
O O13 1 0.151908 0.197265 0.452061 1
O O14 1 0.151983 0.698288 0.950268 1
S S15 1 0.651910 0.950307 0.248954 1
S S16 1 0.651956 0.437428 0.759123 1
