#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:59:12 +0200 (Mon, 07 Mar 2016) $
#$Revision: 682 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000940.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_20000940
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     H2C3SO2
_chemical_formula_sum            'C6 H4 O4 S2'
_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                86.68569998
_cell_angle_beta                 85.75511917
_cell_angle_gamma                66.28503867
_cell_formula_units_Z            2
_cell_length_a                   5.18923151
_cell_length_b                   5.23030350
_cell_length_c                   7.65996277
_cell_volume                     189.734
_cod_data_source_file            0162.cif
_cod_data_source_block           H2C3SO2
_cod_original_cell_volume        189.733636662
_cod_chemical_formula_sum_orig   'H4 C6 S2 O4'
_tcod_database_code              20000940
_tcod_source_structure_database_id 0162
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0162
_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 0.718464 0.561480 0.170168 1
C C2 1 0.218467 0.561550 0.670183 1
C C3 1 0.005732 0.566543 0.143431 1
C C4 1 0.505765 0.566558 0.643426 1
C C5 1 0.184458 0.443578 0.850186 1
C C6 1 0.684438 0.443535 0.350175 1
H H7 1 0.690330 0.437585 0.069045 1
H H8 1 0.190275 0.437699 0.569055 1
H H9 1 0.563404 0.777314 0.153687 1
H H10 1 0.063436 0.777405 0.653723 1
O O11 1 0.058233 0.653538 0.965664 1
O O12 1 0.558251 0.653519 0.465647 1
O O13 1 0.174614 0.531558 0.250951 1
O O14 1 0.674645 0.531567 0.750925 1
S S15 1 0.292852 0.111641 0.902173 1
S S16 1 0.792775 0.111609 0.402181 1
