#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:52:21 +0200 (Mon, 07 Mar 2016) $
#$Revision: 817 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001074.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_20001074
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     HC3SNO2
_chemical_formula_sum            'C6 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                76.80705244
_cell_angle_beta                 83.64309916
_cell_angle_gamma                71.21080189
_cell_formula_units_Z            2
_cell_length_a                   4.91023749
_cell_length_b                   6.25844684
_cell_length_c                   6.35412662
_cell_volume                     179.834
_cod_data_source_file            0296.cif
_cod_data_source_block           HC3SNO2
_cod_original_cell_volume        179.833824735
_cod_chemical_formula_sum_orig   'H2 C6 S2 N2 O4'
_tcod_database_code              20001074
_tcod_source_structure_database_id 0296
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0296
_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 0.669769 0.243338 0.720176 1
C C2 1 0.408262 0.217515 0.860454 1
C C3 1 0.169775 0.743339 0.220175 1
C C4 1 0.908268 0.717515 0.360450 1
C C5 1 0.394052 0.784701 0.337560 1
C C6 1 0.894048 0.284698 0.837557 1
H H7 1 0.210411 0.178581 0.602438 1
H H8 1 0.710416 0.678583 0.102436 1
N N9 1 0.174457 0.219476 0.751944 1
N N10 1 0.674462 0.719477 0.251941 1
O O11 1 0.328551 0.877742 0.494550 1
O O12 1 0.828544 0.377745 0.994555 1
O O13 1 0.403222 0.187124 0.058914 1
O O14 1 0.903229 0.687121 0.558915 1
S S15 1 0.702687 0.237736 0.463370 1
S S16 1 0.202693 0.737736 0.963368 1
