#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:38:12 +0200 (Mon, 07 Mar 2016) $
#$Revision: 778 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001035.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_20001035
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     H3C6S2NO
_chemical_formula_sum            'C6 H3 N 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                72.63473864
_cell_angle_beta                 89.92581227
_cell_angle_gamma                86.84984780
_cell_formula_units_Z            1
_cell_length_a                   3.66372185
_cell_length_b                   5.44929433
_cell_length_c                   7.55423947
_cell_volume                     143.708
_cod_data_source_file            0257.cif
_cod_data_source_block           H3C6S2NO
_cod_original_cell_volume        143.708480273
_cod_chemical_formula_sum_orig   'H3 C6 S2 N1 O1'
_tcod_database_code              20001035
_tcod_source_structure_database_id 0257
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0257
_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 0.891318 0.671016 0.627683 1
C C2 1 0.902437 0.671345 0.442648 1
C C3 1 0.077631 0.450821 0.416940 1
C C4 1 0.062076 0.449006 0.748759 1
C C5 1 0.002996 0.513093 0.061837 1
C C6 1 0.152146 0.364950 0.256586 1
H H7 1 0.763279 0.824055 0.672049 1
H H8 1 0.783337 0.828002 0.331719 1
H H9 1 0.250169 0.210124 0.005216 1
N N10 1 0.106890 0.380625 0.939742 1
O O11 1 0.347365 0.161517 0.272898 1
S S12 1 0.752943 0.789598 0.009592 1
S S13 1 0.234493 0.236844 0.631220 1
