#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:00:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 686 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000944.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_20000944
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     H7C8SN
_chemical_formula_sum            'C8 H7 N 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                91.70805524
_cell_angle_beta                 93.87409889
_cell_angle_gamma                97.81056720
_cell_formula_units_Z            1
_cell_length_a                   3.81083181
_cell_length_b                   5.73078245
_cell_length_c                   7.52248055
_cell_volume                     162.261
_cod_data_source_file            0166.cif
_cod_data_source_block           H7C8SN
_cod_original_cell_volume        162.261428927
_cod_chemical_formula_sum_orig   'H7 C8 S1 N1'
_tcod_database_code              20000944
_tcod_source_structure_database_id 0166
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0166
_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 0.520008 0.385797 0.060394 1
C C2 1 0.435772 0.739179 0.478981 1
C C3 1 0.349458 0.706334 0.652416 1
C C4 1 0.569457 0.560960 0.379988 1
C C5 1 0.415852 0.500040 0.740162 1
C C6 1 0.644166 0.594011 0.195101 1
C C7 1 0.625575 0.351418 0.466958 1
C C8 1 0.564412 0.325074 0.645552 1
H H9 1 0.737477 0.214983 0.395508 1
H H10 1 0.361392 0.244563 0.126051 1
H H11 1 0.744398 0.313986 0.007155 1
H H12 1 0.183768 0.609123 0.951840 1
H H13 1 0.223705 0.837091 0.722937 1
H H14 1 0.378433 0.895933 0.412843 1
H H15 1 0.625220 0.168573 0.712055 1
N N16 1 0.305253 0.470647 0.910976 1
S S17 1 0.820379 0.853373 0.121791 1
