#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:46:43 +0200 (Mon, 07 Mar 2016) $
#$Revision: 800 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001057.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_20001057
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     H5C7SNO
_chemical_formula_sum            'C7 H5 N O 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                81.89693221
_cell_angle_beta                 68.04558191
_cell_angle_gamma                74.86653312
_cell_formula_units_Z            1
_cell_length_a                   5.12631618
_cell_length_b                   4.79026987
_cell_length_c                   7.25392104
_cell_volume                     159.296
_cod_data_source_file            0279.cif
_cod_data_source_block           H5C7SNO
_cod_original_cell_volume        159.296152121
_cod_chemical_formula_sum_orig   'H5 C7 S1 N1 O1'
_tcod_database_code              20001057
_tcod_source_structure_database_id 0279
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0279
_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 0.246176 0.291204 0.519590 1
C C2 1 0.341417 0.395839 0.327061 1
C C3 1 0.942324 0.369350 0.644217 1
C C4 1 0.140476 0.583847 0.244571 1
C C5 1 0.747759 0.576174 0.560174 1
C C6 1 0.845989 0.682447 0.368327 1
C C7 1 0.223015 0.684100 0.031676 1
H H8 1 0.521784 0.632864 0.652625 1
H H9 1 0.566418 0.339136 0.231812 1
H H10 1 0.393279 0.146586 0.585139 1
H H11 1 0.700576 0.828039 0.302114 1
H H12 1 0.995226 0.126217 0.868536 1
N N13 1 0.835525 0.267900 0.827591 1
O O14 1 0.139016 0.620949 0.906865 1
S S15 1 0.407546 0.939780 0.024906 1
