#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:37:35 +0200 (Mon, 07 Mar 2016) $
#$Revision: 633 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000892.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_20000892
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     H4C5S
_chemical_formula_sum            'C10 H8 S2'
_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                105.75093207
_cell_angle_beta                 95.32106017
_cell_angle_gamma                112.34338237
_cell_formula_units_Z            2
_cell_length_a                   4.55839897
_cell_length_b                   6.00769725
_cell_length_c                   8.44858744
_cell_volume                     200.912
_cod_data_source_file            0113.cif
_cod_data_source_block           H4C5S
_cod_original_cell_volume        200.91170788
_cod_chemical_formula_sum_orig   'H8 C10 S2'
_tcod_database_code              20000892
_tcod_source_structure_database_id 0113
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0113
_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 0.200173 0.624040 0.384269 1
C C2 1 0.927312 0.503234 0.245410 1
C C3 1 0.040796 0.452301 0.747747 1
C C4 1 0.767928 0.331490 0.608889 1
C C5 1 0.348236 0.886269 0.428490 1
C C6 1 0.864570 0.670493 0.179775 1
C C7 1 0.619852 0.069261 0.564679 1
C C8 1 0.103518 0.285045 0.813395 1
C C9 1 0.601979 0.620124 0.035488 1
C C10 1 0.366106 0.335407 0.957680 1
H H11 1 0.712049 0.686234 0.937183 1
H H12 1 0.781094 0.298717 0.197327 1
H H13 1 0.187030 0.656813 0.795816 1
H H14 1 0.280092 0.520463 0.451598 1
H H15 1 0.688021 0.435065 0.541554 1
H H16 1 0.464750 0.732030 0.078838 1
H H17 1 0.256034 0.269285 0.055980 1
H H18 1 0.503335 0.223503 0.914326 1
S S19 1 0.148438 0.984462 0.291201 1
S S20 1 0.819641 0.971079 0.701979 1
