#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:26:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 581 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000840.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_20000840
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     H6C11S2O
_chemical_formula_sum            'C11 H6 O 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                69.34843127
_cell_angle_beta                 85.97278812
_cell_angle_gamma                75.58840751
_cell_formula_units_Z            1
_cell_length_a                   3.74052436
_cell_length_b                   6.77109129
_cell_length_c                   9.64883397
_cell_volume                     221.440
_cod_data_source_file            0061.cif
_cod_data_source_block           H6C11S2O
_cod_original_cell_volume        221.439585733
_cod_chemical_formula_sum_orig   'H6 C11 S2 O1'
_tcod_database_code              20000840
_tcod_source_structure_database_id 0061
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0061
_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 0.349486 0.248500 0.765227 1
C C2 1 0.230709 0.337754 0.616501 1
C C3 1 0.003831 0.548478 0.575398 1
C C4 1 0.215841 0.393027 0.839680 1
C C5 1 0.162353 0.671230 0.054900 1
C C6 1 0.049088 0.751774 0.170206 1
C C7 1 0.135202 0.461045 0.074393 1
C C8 1 0.922968 0.621518 0.304586 1
C C9 1 0.842646 0.693500 0.435234 1
C C10 1 0.977438 0.338921 0.199036 1
C C11 1 0.877234 0.417459 0.314565 1
H H12 1 0.944155 0.181322 0.207894 1
H H13 1 0.531130 0.089444 0.817134 1
H H14 1 0.306856 0.248082 0.541657 1
H H15 1 0.084269 0.910489 0.159197 1
H H16 1 0.287144 0.765477 0.957110 1
H H17 1 0.765987 0.317736 0.413348 1
O O18 1 0.314155 0.342589 0.982691 1
S S19 1 0.936574 0.640289 0.729170 1
S S20 1 0.569844 0.938878 0.414830 1
