#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:55:24 +0200 (Mon, 07 Mar 2016) $
#$Revision: 674 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000932.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_20000932
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     H2C3SO2
_chemical_formula_sum            'C6 H4 O4 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                74.47575228
_cell_angle_beta                 75.27133412
_cell_angle_gamma                79.20869562
_cell_formula_units_Z            2
_cell_length_a                   4.87276480
_cell_length_b                   6.00364402
_cell_length_c                   6.17460463
_cell_volume                     166.943
_cod_data_source_file            0154.cif
_cod_data_source_block           H2C3SO2
_cod_original_cell_volume        166.942562307
_cod_chemical_formula_sum_orig   'H4 C6 S2 O4'
_tcod_database_code              20000932
_tcod_source_structure_database_id 0154
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0154
_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 0.080318 0.265527 0.783972 1
C C2 1 0.596262 0.270088 0.785353 1
C C3 1 0.377413 0.127372 0.773127 1
C C4 1 0.080273 0.765130 0.284121 1
C C5 1 0.596313 0.769816 0.285072 1
C C6 1 0.377307 0.626902 0.273486 1
H H7 1 0.611048 0.423780 0.643990 1
H H8 1 0.531027 0.329047 0.945585 1
H H9 1 0.611460 0.922938 0.143067 1
H H10 1 0.530997 0.829670 0.444807 1
O O11 1 0.426756 0.921275 0.766446 1
O O12 1 0.426521 0.420659 0.267310 1
O O13 1 0.881929 0.636399 0.276195 1
O O14 1 0.882043 0.136871 0.775808 1
S S15 1 0.019376 0.536057 0.810861 1
S S16 1 0.019439 0.035819 0.310514 1
