#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:31:20 +0200 (Mon, 07 Mar 2016) $
#$Revision: 588 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000847.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_20000847
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                89.90792880
_cell_angle_beta                 89.78927722
_cell_angle_gamma                87.75901335
_cell_formula_units_Z            1
_cell_length_a                   3.60849099
_cell_length_b                   5.14989147
_cell_length_c                   7.57833846
_cell_volume                     140.722
_cod_data_source_file            0068.cif
_cod_data_source_block           H4C7SO2
_cod_original_cell_volume        140.722007162
_cod_chemical_formula_sum_orig   'H4 C7 S1 O2'
_tcod_database_code              20000847
_tcod_source_structure_database_id 0068
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0068
_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 0.290641 0.306749 0.482817 1
C C2 1 0.292772 0.307756 0.666267 1
C C3 1 0.457679 0.506888 0.392507 1
C C4 1 0.461829 0.508840 0.753601 1
C C5 1 0.605481 0.717068 0.479229 1
C C6 1 0.607703 0.718010 0.664045 1
C C7 1 0.413098 0.602165 0.073037 1
H H8 1 0.737565 0.866698 0.404402 1
H H9 1 0.181462 0.151435 0.743069 1
H H10 1 0.177265 0.149627 0.408305 1
H H11 1 0.741718 0.868424 0.736488 1
O O12 1 0.528572 0.453368 0.212302 1
O O13 1 0.537748 0.457208 0.933541 1
S S14 1 0.186672 0.884033 0.073251 1
