#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:39:12 +0200 (Mon, 07 Mar 2016) $
#$Revision: 635 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000894.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_20000894
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     H6C6SO
_chemical_formula_sum            'C6 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                73.03619121
_cell_angle_beta                 80.61022668
_cell_angle_gamma                90.73733011
_cell_formula_units_Z            1
_cell_length_a                   4.02779602
_cell_length_b                   5.64548501
_cell_length_c                   6.03011985
_cell_volume                     129.129
_cod_data_source_file            0115.cif
_cod_data_source_block           H6C6SO
_cod_original_cell_volume        129.128752605
_cod_chemical_formula_sum_orig   'H6 C6 S1 O1'
_tcod_database_code              20000894
_tcod_source_structure_database_id 0115
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0115
_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 0.238065 0.765244 0.929228 1
C C2 1 0.028559 0.580546 0.119360 1
C C3 1 0.906885 0.387127 0.055501 1
C C4 1 0.269002 0.708656 0.721072 1
C C5 1 0.635513 0.059972 0.448479 1
C C6 1 0.675359 0.160786 0.181240 1
H H7 1 0.761766 0.008931 0.112084 1
H H8 1 0.497681 0.179956 0.539302 1
H H9 1 0.360806 0.926924 0.948579 1
H H10 1 0.968841 0.596025 0.296122 1
H H11 1 0.874121 0.018854 0.511307 1
H H12 1 0.422437 0.196320 0.140125 1
O O13 1 0.434146 0.824142 0.497698 1
S S14 1 0.046799 0.429009 0.753592 1
