#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:50:07 +0200 (Mon, 07 Mar 2016) $
#$Revision: 808 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001065.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_20001065
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     H3C6SNO2
_chemical_formula_sum            'C6 H3 N 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                84.16635962
_cell_angle_beta                 78.15797444
_cell_angle_gamma                84.16333744
_cell_formula_units_Z            1
_cell_length_a                   3.62837671
_cell_length_b                   4.88593724
_cell_length_c                   7.45122616
_cell_volume                     128.171
_cod_data_source_file            0287.cif
_cod_data_source_block           H3C6SNO2
_cod_original_cell_volume        128.170564982
_cod_chemical_formula_sum_orig   'H3 C6 S1 N1 O2'
_tcod_database_code              20001065
_tcod_source_structure_database_id 0287
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0287
_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 0.348695 0.230557 0.327758 1
C C2 1 0.308425 0.222135 0.522359 1
C C3 1 0.489819 0.984988 0.594154 1
C C4 1 0.563813 0.001043 0.255722 1
C C5 1 0.528629 0.853493 0.777490 1
C C6 1 0.673871 0.884425 0.077330 1
H H7 1 0.221183 0.392365 0.244492 1
H H8 1 0.146606 0.376633 0.607073 1
H H9 1 0.494955 0.224233 0.904629 1
N N10 1 0.542457 0.012977 0.920581 1
O O11 1 0.566680 0.596461 0.794198 1
O O12 1 0.875110 0.662772 0.068564 1
S S13 1 0.705283 0.772309 0.425637 1
