#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:38:31 +0200 (Mon, 07 Mar 2016) $
#$Revision: 779 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001036.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_20001036
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     H3C5SNO2
_chemical_formula_sum            'C5 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                76.78460862
_cell_angle_beta                 83.66538429
_cell_angle_gamma                74.14412670
_cell_formula_units_Z            1
_cell_length_a                   5.34503661
_cell_length_b                   4.89229318
_cell_length_c                   5.36218646
_cell_volume                     131.140
_cod_data_source_file            0258.cif
_cod_data_source_block           H3C5SNO2
_cod_original_cell_volume        131.139652081
_cod_chemical_formula_sum_orig   'H3 C5 S1 N1 O2'
_tcod_database_code              20001036
_tcod_source_structure_database_id 0258
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0258
_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 0.962975 0.156757 0.656416 1
C C2 1 0.114252 0.280182 0.468973 1
C C3 1 0.006073 0.589200 0.368821 1
C C4 1 0.729350 0.357788 0.720755 1
C C5 1 0.549100 0.289397 0.946392 1
H H6 1 0.014314 0.969752 0.175284 1
H H7 1 0.019463 0.934834 0.762073 1
H H8 1 0.303959 0.178292 0.395208 1
N N9 1 0.122864 0.756947 0.214934 1
O O10 1 0.657484 0.221868 0.159843 1
O O11 1 0.318514 0.307161 0.903356 1
S S12 1 0.676019 0.696676 0.535353 1
