#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:32:23 +0200 (Mon, 07 Mar 2016) $
#$Revision: 762 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001019.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_20001019
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     C3(SO)2
_chemical_formula_sum            'C6 O4 S4'
_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                94.59088191
_cell_angle_beta                 91.07352458
_cell_angle_gamma                93.07681480
_cell_formula_units_Z            2
_cell_length_a                   4.40760660
_cell_length_b                   4.54771911
_cell_length_c                   10.82920829
_cell_volume                     216.000
_cod_data_source_file            0241.cif
_cod_data_source_block           C3(SO)2
_cod_original_cell_volume        216.00049735
_cod_chemical_formula_sum_orig   'C6 S4 O4'
_tcod_database_code              20001019
_tcod_source_structure_database_id 0241
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0241
_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 0.675111 0.145004 0.201928 1
C C2 1 0.675106 0.644995 0.701926 1
C C3 1 0.157161 0.613756 0.806343 1
C C4 1 0.157167 0.113765 0.306342 1
C C5 1 0.365261 0.264729 0.220247 1
C C6 1 0.365261 0.764710 0.720248 1
O O7 1 0.286240 0.477815 0.166546 1
O O8 1 0.286254 0.977796 0.666554 1
O O9 1 0.857614 0.218229 0.305049 1
O O10 1 0.857611 0.718223 0.805049 1
S S11 1 0.253494 0.392386 0.907117 1
S S12 1 0.253502 0.892395 0.407117 1
S S13 1 0.753079 0.951261 0.075473 1
S S14 1 0.753078 0.451259 0.575473 1
