#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:57:05 +0200 (Mon, 07 Mar 2016) $
#$Revision: 835 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001092.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_20001092
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     H2CSN2O
_chemical_formula_sum            'C2 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                82.31901513
_cell_angle_beta                 89.60881005
_cell_angle_gamma                69.53614324
_cell_formula_units_Z            2
_cell_length_a                   4.57063506
_cell_length_b                   5.12634238
_cell_length_c                   6.70143048
_cell_volume                     145.655
_cod_data_source_file            0314.cif
_cod_data_source_block           H2CSN2O
_cod_original_cell_volume        145.655196677
_cod_chemical_formula_sum_orig   'H4 C2 S2 N4 O2'
_tcod_database_code              20001092
_tcod_source_structure_database_id 0314
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0314
_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 0.355909 0.133053 0.237333 1
C C2 1 0.855913 0.133041 0.737329 1
H H3 1 0.231282 0.756398 0.754646 1
H H4 1 0.731296 0.756412 0.254648 1
H H5 1 0.750876 0.781686 0.836093 1
H H6 1 0.250864 0.781704 0.336099 1
N N7 1 0.164306 0.964679 0.776962 1
N N8 1 0.664301 0.964695 0.276958 1
N N9 1 0.656789 0.999053 0.816975 1
N N10 1 0.156783 0.999068 0.316980 1
O O11 1 0.378252 0.080538 0.678715 1
O O12 1 0.878253 0.080562 0.178723 1
S S13 1 0.235195 0.461538 0.118547 1
S S14 1 0.735199 0.461531 0.618543 1
