#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:49:07 +0200 (Mon, 07 Mar 2016) $
#$Revision: 658 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000916.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_20000916
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     H4C7SO2
_chemical_formula_sum            'C7 H4 O2 S'
_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                88.48998484
_cell_angle_beta                 91.20613351
_cell_angle_gamma                80.59294769
_cell_formula_units_Z            1
_cell_length_a                   3.67322104
_cell_length_b                   5.05471107
_cell_length_c                   7.58370500
_cell_volume                     138.819
_cod_data_source_file            0138.cif
_cod_data_source_block           H4C7SO2
_cod_original_cell_volume        138.819474732
_cod_chemical_formula_sum_orig   'H4 C7 S1 O2'
_tcod_database_code              20000916
_tcod_source_structure_database_id 0138
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0138
_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 0.679205 0.791423 0.348929 1
C C2 1 0.705681 0.793988 0.535807 1
C C3 1 0.522748 0.031576 0.602047 1
C C4 1 0.464064 0.022800 0.277276 1
C C5 1 0.489704 0.949364 0.940457 1
C C6 1 0.481259 0.140433 0.779417 1
C C7 1 0.322653 0.099343 0.098728 1
H H8 1 0.769529 0.842724 0.969009 1
H H9 1 0.799622 0.626528 0.269244 1
H H10 1 0.853458 0.633464 0.619297 1
H H11 1 0.333633 0.788766 0.907770 1
O O12 1 0.416953 0.387692 0.791411 1
O O13 1 0.055234 0.284773 0.078474 1
S S14 1 0.313179 0.249640 0.436602 1
