#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:26:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 747 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001004.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_20001004
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                85.92697760
_cell_angle_beta                 80.76382171
_cell_angle_gamma                74.55359449
_cell_formula_units_Z            1
_cell_length_a                   3.59135812
_cell_length_b                   5.74135488
_cell_length_c                   10.24582008
_cell_volume                     200.902
_cod_data_source_file            0226.cif
_cod_data_source_block           H6C11SO2
_cod_original_cell_volume        200.901629693
_cod_chemical_formula_sum_orig   'H6 C11 S1 O2'
_tcod_database_code              20001004
_tcod_source_structure_database_id 0226
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0226
_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 0.590552 0.348781 0.769566 1
C C2 1 0.725754 0.330435 0.632973 1
C C3 1 0.837206 0.529432 0.572653 1
C C4 1 0.599271 0.566479 0.814420 1
C C5 1 0.642584 0.463631 0.039606 1
C C6 1 0.211186 0.732039 0.224145 1
C C7 1 0.024198 0.745716 0.355189 1
C C8 1 0.424375 0.506766 0.173410 1
C C9 1 0.030241 0.536245 0.436314 1
C C10 1 0.436929 0.297244 0.254187 1
C C11 1 0.241062 0.311270 0.381632 1
H H12 1 0.597364 0.124588 0.213426 1
H H13 1 0.488660 0.212322 0.832390 1
H H14 1 0.735663 0.175261 0.578058 1
H H15 1 0.863235 0.920169 0.394181 1
H H16 1 0.195312 0.894072 0.161570 1
H H17 1 0.257980 0.147541 0.442256 1
O O18 1 0.913643 0.286984 0.009559 1
O O19 1 0.493743 0.642228 0.944406 1
S S20 1 0.764150 0.752508 0.689800 1
