#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:53:33 +0200 (Mon, 07 Mar 2016) $
#$Revision: 559 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000818.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_20000818
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                89.94381006
_cell_angle_beta                 89.85933757
_cell_angle_gamma                85.73874790
_cell_formula_units_Z            1
_cell_length_a                   3.75137172
_cell_length_b                   5.90772407
_cell_length_c                   9.72270924
_cell_volume                     214.879
_cod_data_source_file            0039.cif
_cod_data_source_block           H4C9S3O
_cod_original_cell_volume        214.878979045
_cod_chemical_formula_sum_orig   'H4 C9 S3 O1'
_tcod_database_code              20000818
_tcod_source_structure_database_id 0039
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0039
_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 0.053027 0.356481 0.265522 1
C C2 1 0.165209 0.341212 0.745683 1
C C3 1 0.167902 0.341530 0.126561 1
C C4 1 0.050324 0.356111 0.606922 1
C C5 1 0.110762 0.548065 0.061252 1
C C6 1 0.906939 0.570407 0.567438 1
C C7 1 0.907598 0.570444 0.304769 1
C C8 1 0.110148 0.548111 0.810596 1
C C9 1 0.799109 0.669709 0.436107 1
H H10 1 0.078137 0.212136 0.333358 1
H H11 1 0.298155 0.190778 0.791875 1
H H12 1 0.302309 0.191407 0.080488 1
H H13 1 0.073521 0.211432 0.539431 1
O O14 1 0.243221 0.616105 0.935707 1
S S15 1 0.902343 0.759335 0.163283 1
S S16 1 0.903329 0.759634 0.708496 1
S S17 1 0.583446 0.931056 0.436080 1
