#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:46:29 +0200 (Mon, 07 Mar 2016) $
#$Revision: 651 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000909.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_20000909
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     H4C3SO
_chemical_formula_sum            'C6 H8 O2 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                74.85218156
_cell_angle_beta                 78.88841592
_cell_angle_gamma                76.96120787
_cell_formula_units_Z            2
_cell_length_a                   4.85451554
_cell_length_b                   5.63342785
_cell_length_c                   6.65694449
_cell_volume                     169.454
_cod_data_source_file            0131.cif
_cod_data_source_block           H4C3SO
_cod_original_cell_volume        169.454285902
_cod_chemical_formula_sum_orig   'H8 C6 S2 O2'
_tcod_database_code              20000909
_tcod_source_structure_database_id 0131
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0131
_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 0.561524 0.279865 0.792205 1
C C2 1 0.359220 0.137230 0.744935 1
C C3 1 0.561347 0.779866 0.292204 1
C C4 1 0.359039 0.637225 0.244950 1
C C5 1 0.863629 0.630295 0.268233 1
C C6 1 0.863804 0.130294 0.768229 1
H H7 1 0.370101 0.953234 0.849948 1
H H8 1 0.555137 0.467279 0.690438 1
H H9 1 0.503930 0.305111 0.953784 1
H H10 1 0.412195 0.113068 0.583842 1
H H11 1 0.369921 0.453234 0.349973 1
H H12 1 0.554957 0.967275 0.190427 1
H H13 1 0.503750 0.805128 0.453779 1
H H14 1 0.411998 0.613050 0.083862 1
O O15 1 0.059071 0.268285 0.769979 1
O O16 1 0.058892 0.768281 0.269999 1
S S17 1 0.941850 0.335556 0.246937 1
S S18 1 0.942013 0.835552 0.746946 1
