#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:03:28 +0200 (Mon, 07 Mar 2016) $
#$Revision: 694 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000952.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_20000952
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     H2C3S2O
_chemical_formula_sum            'C6 H4 O2 S4'
_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                86.44467404
_cell_angle_beta                 88.09184420
_cell_angle_gamma                85.72353449
_cell_formula_units_Z            2
_cell_length_a                   4.37885610
_cell_length_b                   4.41812540
_cell_length_c                   11.34346710
_cell_volume                     218.332
_cod_data_source_file            0174.cif
_cod_data_source_block           H2C3S2O
_cod_original_cell_volume        218.331676085
_cod_chemical_formula_sum_orig   'H4 C6 S4 O2'
_tcod_database_code              20000952
_tcod_source_structure_database_id 0174
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0174
_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 0.151037 0.655806 0.787278 1
C C2 1 0.651081 0.655837 0.287277 1
C C3 1 0.657144 0.159136 0.187208 1
C C4 1 0.157103 0.159104 0.687209 1
C C5 1 0.298078 0.338064 0.777628 1
C C6 1 0.798124 0.338096 0.277626 1
H H7 1 0.287406 0.213581 0.863475 1
H H8 1 0.787458 0.213611 0.363472 1
H H9 1 0.541055 0.349350 0.752145 1
H H10 1 0.041099 0.349386 0.252141 1
O O11 1 0.265005 0.844207 0.698498 1
O O12 1 0.765048 0.844239 0.198498 1
S S13 1 0.444980 0.281422 0.078559 1
S S14 1 0.944943 0.281394 0.578559 1
S S15 1 0.893418 0.756020 0.888502 1
S S16 1 0.393463 0.756047 0.388502 1
