#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:31:23 +0200 (Mon, 07 Mar 2016) $
#$Revision: 759 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001016.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_20001016
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     H6C11SO2
_chemical_formula_sum            'C11 H6 O2 S'
_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                114.09930318
_cell_angle_beta                 90.50622182
_cell_angle_gamma                117.39875416
_cell_formula_units_Z            1
_cell_length_a                   6.00183048
_cell_length_b                   6.18826946
_cell_length_c                   6.68639068
_cell_volume                     195.244
_cod_data_source_file            0238.cif
_cod_data_source_block           H6C11SO2
_cod_original_cell_volume        195.244089908
_cod_chemical_formula_sum_orig   'H6 C11 S1 O2'
_tcod_database_code              20001016
_tcod_source_structure_database_id 0238
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0238
_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 0.443518 0.639034 0.165652 1
C C2 1 0.478932 0.902956 0.288189 1
C C3 1 0.654574 0.635636 0.086070 1
C C4 1 0.722230 0.105935 0.310714 1
C C5 1 0.680156 0.397862 0.951563 1
C C6 1 0.445069 0.881469 0.757877 1
C C7 1 0.231304 0.623562 0.617444 1
C C8 1 0.437916 0.124619 0.822642 1
C C9 1 0.004790 0.609400 0.541947 1
C C10 1 0.205513 0.101439 0.744453 1
C C11 1 0.990852 0.846543 0.606625 1
H H12 1 0.188652 0.279880 0.786712 1
H H13 1 0.333367 0.946911 0.354694 1
H H14 1 0.267167 0.455945 0.137780 1
H H15 1 0.243899 0.440551 0.567018 1
H H16 1 0.622206 0.896197 0.816500 1
H H17 1 0.812803 0.828459 0.545508 1
O O18 1 0.773900 0.371111 0.399735 1
O O19 1 0.897737 0.421701 0.937025 1
S S20 1 0.913977 0.974469 0.173325 1
