#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:23:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 739 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000997.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_20000997
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                89.95480998
_cell_angle_beta                 89.98354002
_cell_angle_gamma                83.79465642
_cell_formula_units_Z            1
_cell_length_a                   3.70101293
_cell_length_b                   5.96280696
_cell_length_c                   10.02667509
_cell_volume                     219.976
_cod_data_source_file            0219.cif
_cod_data_source_block           H4C10S3O
_cod_original_cell_volume        219.976397921
_cod_chemical_formula_sum_orig   'H4 C10 S3 O1'
_tcod_database_code              20000997
_tcod_source_structure_database_id 0219
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0219
_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 0.022313 0.299142 0.383751 1
C C2 1 0.111080 0.293361 0.873378 1
C C3 1 0.111571 0.293405 0.246253 1
C C4 1 0.021908 0.299049 0.735884 1
C C5 1 0.901792 0.515418 0.430613 1
C C6 1 0.075940 0.508573 0.929544 1
C C7 1 0.076018 0.508575 0.189834 1
C C8 1 0.901761 0.515365 0.688794 1
C C9 1 0.151302 0.608183 0.059627 1
C C10 1 0.789865 0.611446 0.559671 1
H H11 1 0.208014 0.140256 0.192985 1
H H12 1 0.035863 0.149154 0.675056 1
H H13 1 0.036530 0.149287 0.444752 1
H H14 1 0.207122 0.140206 0.926835 1
O O15 1 0.237948 0.806655 0.059521 1
S S16 1 0.911550 0.714195 0.303306 1
S S17 1 0.911933 0.714191 0.815860 1
S S18 1 0.559299 0.871888 0.559567 1
