#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:29:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 754 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001011.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_20001011
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     H4C9SO2
_chemical_formula_sum            'C9 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                90.13666506
_cell_angle_beta                 101.75157206
_cell_angle_gamma                106.93405356
_cell_formula_units_Z            1
_cell_length_a                   4.10053686
_cell_length_b                   5.78003462
_cell_length_c                   7.47169638
_cell_volume                     165.499
_cod_data_source_file            0233.cif
_cod_data_source_block           H4C9SO2
_cod_original_cell_volume        165.498823022
_cod_chemical_formula_sum_orig   'H4 C9 S1 O2'
_tcod_database_code              20001011
_tcod_source_structure_database_id 0233
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0233
_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 0.583859 0.486400 0.938439 1
C C2 1 0.647547 0.556035 0.270128 1
C C3 1 0.092355 0.268601 0.668744 1
C C4 1 0.871419 0.284574 0.503311 1
C C5 1 0.341803 0.477949 0.760283 1
C C6 1 0.884370 0.513066 0.435179 1
C C7 1 0.369742 0.704484 0.685424 1
C C8 1 0.137976 0.722272 0.527231 1
C C9 1 0.468721 0.375595 0.106752 1
H H10 1 0.564052 0.864442 0.757875 1
H H11 1 0.687543 0.121691 0.430207 1
H H12 1 0.075199 0.094743 0.725542 1
H H13 1 0.151856 0.895167 0.469488 1
O O14 1 0.586646 0.754113 0.253391 1
O O15 1 0.895919 0.604993 0.961107 1
S S16 1 0.185364 0.113659 0.114191 1
