#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:54:11 +0200 (Mon, 07 Mar 2016) $
#$Revision: 604 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000863.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_20000863
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     H5C6S2N
_chemical_formula_sum            'C6 H5 N 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                64.93363884
_cell_angle_beta                 83.12956178
_cell_angle_gamma                66.62013331
_cell_formula_units_Z            1
_cell_length_a                   5.15435554
_cell_length_b                   5.68718145
_cell_length_c                   6.25633282
_cell_volume                     152.225
_cod_data_source_file            0084.cif
_cod_data_source_block           H5C6S2N
_cod_original_cell_volume        152.224526658
_cod_chemical_formula_sum_orig   'H5 C6 S2 N1'
_tcod_database_code              20000863
_tcod_source_structure_database_id 0084
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0084
_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 0.884112 0.143298 0.685595 1
C C2 1 0.068090 0.140876 0.496510 1
C C3 1 0.063461 0.969601 0.395245 1
C C4 1 0.740829 0.969754 0.730669 1
C C5 1 0.393639 0.036463 0.036809 1
C C6 1 0.253025 0.857042 0.229114 1
H H7 1 0.135545 0.795505 0.140621 1
H H8 1 0.866883 0.259925 0.788077 1
H H9 1 0.204231 0.257105 0.442689 1
H H10 1 0.425681 0.658750 0.336752 1
H H11 1 0.573350 0.690982 0.963139 1
N N12 1 0.568793 0.888149 0.916549 1
S S13 1 0.820482 0.813907 0.530145 1
S S14 1 0.334121 0.368941 0.975997 1
