#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:15:16 +0200 (Mon, 07 Mar 2016) $
#$Revision: 720 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000978.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_20000978
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                86.21603608
_cell_angle_beta                 87.26868894
_cell_angle_gamma                73.05896611
_cell_formula_units_Z            2
_cell_length_a                   4.07814023
_cell_length_b                   6.23798398
_cell_length_c                   6.72436811
_cell_volume                     163.211
_cod_data_source_file            0200.cif
_cod_data_source_block           H3C2SNO
_cod_original_cell_volume        163.211283293
_cod_chemical_formula_sum_orig   'H6 C4 S2 N2 O2'
_tcod_database_code              20000978
_tcod_source_structure_database_id 0200
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0200
_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 0.915172 0.855368 0.274364 1
C C2 1 0.915174 0.355371 0.774361 1
C C3 1 0.084383 0.124434 0.699585 1
C C4 1 0.084384 0.624433 0.199584 1
H H5 1 0.902929 0.982314 0.152694 1
H H6 1 0.902929 0.482315 0.652686 1
H H7 1 0.652424 0.867871 0.329188 1
H H8 1 0.652426 0.367877 0.829186 1
H H9 1 0.156085 0.766972 0.545083 1
H H10 1 0.156102 0.266975 0.045074 1
N N11 1 0.137012 0.887788 0.430886 1
N N12 1 0.137016 0.387798 0.930877 1
O O13 1 0.950855 0.101765 0.524925 1
O O14 1 0.950856 0.601768 0.024924 1
S S15 1 0.384956 0.927308 0.816553 1
S S16 1 0.384958 0.427305 0.316549 1
