#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:52:10 +0200 (Mon, 07 Mar 2016) $
#$Revision: 666 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000924.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_20000924
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     H6C7SO
_chemical_formula_sum            'C7 H6 O 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                98.13656208
_cell_angle_beta                 105.03326891
_cell_angle_gamma                98.52677786
_cell_formula_units_Z            1
_cell_length_a                   4.57039203
_cell_length_b                   4.66836887
_cell_length_c                   7.07382384
_cell_volume                     141.569
_cod_data_source_file            0146.cif
_cod_data_source_block           H6C7SO
_cod_original_cell_volume        141.569499388
_cod_chemical_formula_sum_orig   'H6 C7 S1 O1'
_tcod_database_code              20000924
_tcod_source_structure_database_id 0146
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0146
_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 0.640165 0.716285 0.901965 1
C C2 1 0.750967 0.737513 0.732739 1
C C3 1 0.418309 0.467841 0.873211 1
C C4 1 0.617246 0.507588 0.575986 1
C C5 1 0.255797 0.361860 0.019096 1
C C6 1 0.662462 0.476914 0.372017 1
C C7 1 0.395777 0.562159 0.222219 1
H H8 1 0.010258 0.370776 0.969595 1
H H9 1 0.691681 0.254578 0.318072 1
H H10 1 0.922568 0.916823 0.724505 1
H H11 1 0.729077 0.874942 0.040594 1
H H12 1 0.277321 0.134645 0.031909 1
H H13 1 0.872773 0.631805 0.379711 1
O O14 1 0.303916 0.792254 0.262917 1
S S15 1 0.345863 0.257475 0.635155 1
