#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:47:39 +0200 (Mon, 07 Mar 2016) $
#$Revision: 654 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000912.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_20000912
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     H5C3SN
_chemical_formula_sum            'C6 H10 N2 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                72.54325875
_cell_angle_beta                 70.59311456
_cell_angle_gamma                84.94376014
_cell_formula_units_Z            2
_cell_length_a                   4.95958081
_cell_length_b                   5.66190200
_cell_length_c                   7.16899673
_cell_volume                     181.113
_cod_data_source_file            0134.cif
_cod_data_source_block           H5C3SN
_cod_original_cell_volume        181.11254969
_cod_chemical_formula_sum_orig   'H10 C6 S2 N2'
_tcod_database_code              20000912
_tcod_source_structure_database_id 0134
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0134
_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 0.577765 0.246490 0.804167 1
C C2 1 0.362370 0.107886 0.762988 1
C C3 1 0.577686 0.746479 0.304167 1
C C4 1 0.362292 0.607874 0.262983 1
C C5 1 0.863999 0.612328 0.273009 1
C C6 1 0.864079 0.112345 0.773007 1
H H7 1 0.326528 0.920557 0.868387 1
H H8 1 0.612720 0.437196 0.702987 1
H H9 1 0.497087 0.261045 0.962771 1
H H10 1 0.449756 0.087816 0.607162 1
H H11 1 0.326452 0.420541 0.368379 1
H H12 1 0.612637 0.937178 0.202996 1
H H13 1 0.497001 0.761023 0.462777 1
H H14 1 0.449674 0.587812 0.107159 1
H H15 1 0.047206 0.388734 0.823018 1
H H16 1 0.047125 0.888719 0.323018 1
N N17 1 0.081810 0.227209 0.783536 1
N N18 1 0.081728 0.727196 0.283541 1
S S19 1 0.905812 0.332684 0.229046 1
S S20 1 0.905887 0.832695 0.729050 1
