#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:31:08 +0200 (Mon, 07 Mar 2016) $
#$Revision: 758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001015.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_20001015
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     H4C8SO2
_chemical_formula_sum            'C8 H4 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                79.44422190
_cell_angle_beta                 82.00842697
_cell_angle_gamma                80.12153463
_cell_formula_units_Z            1
_cell_length_a                   3.60602630
_cell_length_b                   6.26900117
_cell_length_c                   6.91533741
_cell_volume                     150.468
_cod_data_source_file            0237.cif
_cod_data_source_block           H4C8SO2
_cod_original_cell_volume        150.468001094
_cod_chemical_formula_sum_orig   'H4 C8 S1 O2'
_tcod_database_code              20001015
_tcod_source_structure_database_id 0237
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0237
_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 0.342208 0.727582 0.435875 1
C C2 1 0.561963 0.661883 0.270089 1
C C3 1 0.286840 0.574746 0.609830 1
C C4 1 0.716671 0.439467 0.271037 1
C C5 1 0.455306 0.354519 0.614327 1
C C6 1 0.657227 0.286876 0.444733 1
C C7 1 0.923029 0.368169 0.089799 1
C C8 1 0.039110 0.650287 0.779321 1
H H9 1 0.417948 0.235195 0.746733 1
H H10 1 0.604072 0.779682 0.137269 1
H H11 1 0.220618 0.897982 0.433379 1
H H12 1 0.772115 0.115450 0.448285 1
O O13 1 0.792308 0.809521 0.771524 1
O O14 1 0.119441 0.529965 0.970325 1
S S15 1 0.949413 0.124245 0.032680 1
