#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:58:01 +0200 (Mon, 07 Mar 2016) $
#$Revision: 839 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001096.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_20001096
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     HCSNO2
_chemical_formula_sum            'C2 H2 N2 O4 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                67.68330628
_cell_angle_beta                 79.12885525
_cell_angle_gamma                76.99573962
_cell_formula_units_Z            2
_cell_length_a                   4.51945367
_cell_length_b                   5.41607637
_cell_length_c                   6.36270403
_cell_volume                     139.462
_cod_data_source_file            0318.cif
_cod_data_source_block           HCSNO2
_cod_original_cell_volume        139.461553343
_cod_chemical_formula_sum_orig   'H2 C2 S2 N2 O4'
_tcod_database_code              20001096
_tcod_source_structure_database_id 0318
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0318
_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 0.091960 0.721085 0.266508 1
C C2 1 0.091967 0.221108 0.766505 1
H H3 1 0.633846 0.562679 0.268249 1
H H4 1 0.633846 0.062689 0.768275 1
N N5 1 0.604015 0.771051 0.178209 1
N N6 1 0.604025 0.271056 0.678214 1
O O7 1 0.804803 0.367848 0.785691 1
O O8 1 0.804795 0.867825 0.285696 1
O O9 1 0.292780 0.871252 0.275927 1
O O10 1 0.292789 0.371280 0.775913 1
S S11 1 0.181235 0.431858 0.226707 1
S S12 1 0.181242 0.931876 0.726712 1
