#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:26:18 +0200 (Mon, 07 Mar 2016) $
#$Revision: 621 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000880.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_20000880
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     H6C9SO
_chemical_formula_sum            'C9 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                86.85950378
_cell_angle_beta                 75.49338002
_cell_angle_gamma                74.66106080
_cell_formula_units_Z            1
_cell_length_a                   4.04876159
_cell_length_b                   5.82643075
_cell_length_c                   7.48420788
_cell_volume                     164.821
_cod_data_source_file            0101.cif
_cod_data_source_block           H6C9SO
_cod_original_cell_volume        164.821422835
_cod_chemical_formula_sum_orig   'H6 C9 S1 O1'
_tcod_database_code              20000880
_tcod_source_structure_database_id 0101
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0101
_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 0.821903 0.530130 0.939462 1
C C2 1 0.921786 0.467342 0.263778 1
C C3 1 0.139667 0.720491 0.662188 1
C C4 1 0.397691 0.711174 0.498143 1
C C5 1 0.117669 0.515223 0.766732 1
C C6 1 0.647866 0.493818 0.438501 1
C C7 1 0.366179 0.298454 0.706952 1
C C8 1 0.629370 0.288305 0.544868 1
C C9 1 0.880826 0.636609 0.107054 1
H H10 1 0.348768 0.138994 0.787165 1
H H11 1 0.773226 0.355483 0.973399 1
H H12 1 0.580718 0.648134 0.912304 1
H H13 1 0.404659 0.870887 0.417887 1
H H14 1 0.948243 0.887213 0.709599 1
H H15 1 0.817002 0.121759 0.493916 1
O O16 1 0.195211 0.300138 0.230720 1
S S17 1 0.935864 0.902172 0.120441 1
