#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:19:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 731 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000989.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_20000989
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     H4C10S3O
_chemical_formula_sum            'C10 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                105.82558058
_cell_angle_beta                 91.23800018
_cell_angle_gamma                93.07464893
_cell_formula_units_Z            1
_cell_length_a                   3.73041556
_cell_length_b                   6.14474934
_cell_length_c                   9.91303970
_cell_volume                     218.148
_cod_data_source_file            0211.cif
_cod_data_source_block           H4C10S3O
_cod_original_cell_volume        218.14842696
_cod_chemical_formula_sum_orig   'H4 C10 S3 O1'
_tcod_database_code              20000989
_tcod_source_structure_database_id 0211
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0211
_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 0.657476 0.058626 0.318731 1
C C2 1 0.614583 0.907834 0.183838 1
C C3 1 0.615690 0.131311 0.815232 1
C C4 1 0.656935 0.979344 0.682633 1
C C5 1 0.561735 0.958708 0.424144 1
C C6 1 0.478182 0.692012 0.183547 1
C C7 1 0.556656 0.066185 0.572573 1
C C8 1 0.466338 0.332131 0.808592 1
C C9 1 0.360032 0.495208 0.068838 1
C C10 1 0.352319 0.514807 0.918809 1
H H11 1 0.680297 0.955661 0.090243 1
H H12 1 0.692073 0.100928 0.913854 1
H H13 1 0.758902 0.233612 0.339159 1
H H14 1 0.765950 0.814733 0.666162 1
O O15 1 0.235548 0.315688 0.091362 1
S S16 1 0.415080 0.674090 0.355431 1
S S17 1 0.401495 0.337911 0.632830 1
S S18 1 0.148635 0.730529 0.886415 1
