#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:34:53 +0200 (Mon, 07 Mar 2016) $
#$Revision: 769 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001026.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_20001026
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     C2SO3
_chemical_formula_sum            'C4 O6 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                96.19869105
_cell_angle_beta                 98.33624096
_cell_angle_gamma                110.47391457
_cell_formula_units_Z            2
_cell_length_a                   4.22485342
_cell_length_b                   5.27636998
_cell_length_c                   8.10104433
_cell_volume                     164.921
_cod_data_source_file            0248.cif
_cod_data_source_block           C2SO3
_cod_original_cell_volume        164.921375616
_cod_chemical_formula_sum_orig   'C4 S2 O6'
_tcod_database_code              20001026
_tcod_source_structure_database_id 0248
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0248
_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 0.662103 0.837246 0.821440 1
C C2 1 0.662238 0.337191 0.321328 1
C C3 1 0.140740 0.363888 0.206831 1
C C4 1 0.140237 0.863161 0.706886 1
O O5 1 0.377651 0.729245 0.696600 1
O O6 1 0.378196 0.230074 0.196208 1
O O7 1 0.713012 0.003036 0.945123 1
O O8 1 0.712653 0.502035 0.445427 1
O O9 1 0.897268 0.711266 0.787973 1
O O10 1 0.897562 0.211479 0.287620 1
S S11 1 0.168753 0.637980 0.133155 1
S S12 1 0.168058 0.136758 0.632636 1
