#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:56:45 +0200 (Mon, 07 Mar 2016) $
#$Revision: 834 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001091.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_20001091
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     HCSN
_chemical_formula_sum            'C4 H4 N4 S4'
_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                91.40912707
_cell_angle_beta                 93.44427378
_cell_angle_gamma                92.98611384
_cell_formula_units_Z            4
_cell_length_a                   3.93936209
_cell_length_b                   4.32769772
_cell_length_c                   11.79424372
_cell_volume                     200.359
_cod_data_source_file            0313.cif
_cod_data_source_block           HCSN
_cod_original_cell_volume        200.359370681
_cod_chemical_formula_sum_orig   'H4 C4 S4 N4'
_tcod_database_code              20001091
_tcod_source_structure_database_id 0313
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0313
_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 0.970182 0.379937 0.804393 1
C C2 1 0.970116 0.380024 0.304393 1
C C3 1 0.141107 0.881888 0.209087 1
C C4 1 0.141174 0.881798 0.709086 1
H H5 1 0.211407 0.438538 0.657825 1
H H6 1 0.211333 0.438626 0.157824 1
H H7 1 0.899525 0.936794 0.855538 1
H H8 1 0.899456 0.936884 0.355537 1
N N9 1 0.101319 0.561289 0.721545 1
N N10 1 0.101243 0.561377 0.221544 1
N N11 1 0.010064 0.061454 0.791909 1
N N12 1 0.009995 0.061544 0.291909 1
S S13 1 0.345933 0.004257 0.096488 1
S S14 1 0.345985 0.004173 0.596486 1
S S15 1 0.766221 0.498027 0.917003 1
S S16 1 0.766168 0.498115 0.417005 1
