#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:48:36 +0200 (Mon, 07 Mar 2016) $
#$Revision: 558 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000817.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_20000817
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     H4C9S3O
_chemical_formula_sum            'C9 H4 O S3'
_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                86.39950411
_cell_angle_beta                 83.07063858
_cell_angle_gamma                88.21428221
_cell_formula_units_Z            1
_cell_length_a                   3.70444900
_cell_length_b                   5.66594603
_cell_length_c                   10.00982143
_cell_volume                     208.093
_cod_data_source_file            0038.cif
_cod_data_source_block           H4C9S3O
_cod_original_cell_volume        208.092938174
_cod_chemical_formula_sum_orig   'H4 C9 S3 O1'
_tcod_database_code              20000817
_tcod_source_structure_database_id 0038
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0038
_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 0.748756 0.673606 0.636960 1
C C2 1 0.747261 0.672717 0.496014 1
C C3 1 0.703700 0.217823 0.243380 1
C C4 1 0.669437 0.245850 0.104820 1
C C5 1 0.615705 0.467702 0.701501 1
C C6 1 0.623102 0.466589 0.451916 1
C C7 1 0.526333 0.466936 0.066619 1
C C8 1 0.595555 0.417701 0.313489 1
C C9 1 0.463534 0.563945 0.935520 1
H H10 1 0.850449 0.816421 0.427364 1
H H11 1 0.826510 0.062603 0.289237 1
H H12 1 0.850539 0.815157 0.687815 1
H H13 1 0.749960 0.112030 0.034138 1
O O14 1 0.584509 0.400407 0.837631 1
S S15 1 0.496615 0.265391 0.590024 1
S S16 1 0.434266 0.641119 0.205795 1
S S17 1 0.276994 0.827962 0.904472 1
