#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:55:48 +0200 (Mon, 07 Mar 2016) $
#$Revision: 830 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001087.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_20001087
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                90.36424520
_cell_angle_beta                 96.30756940
_cell_angle_gamma                105.49466858
_cell_formula_units_Z            1
_cell_length_a                   3.68117220
_cell_length_b                   5.67913060
_cell_length_c                   7.35153454
_cell_volume                     147.105
_cod_data_source_file            0309.cif
_cod_data_source_block           H5C7SNO
_cod_original_cell_volume        147.105427734
_cod_chemical_formula_sum_orig   'H5 C7 S1 N1 O1'
_tcod_database_code              20001087
_tcod_source_structure_database_id 0309
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0309
_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 0.417988 0.710282 0.516610 1
C C2 1 0.334087 0.665556 0.329088 1
C C3 1 0.550016 0.543357 0.628425 1
C C4 1 0.388111 0.454990 0.251228 1
C C5 1 0.570938 0.585338 0.829691 1
C C6 1 0.613212 0.335533 0.546247 1
C C7 1 0.536981 0.291831 0.356384 1
H H8 1 0.726874 0.209645 0.630150 1
H H9 1 0.285381 0.219790 0.851686 1
H H10 1 0.203999 0.781179 0.242576 1
H H11 1 0.354228 0.864291 0.579856 1
H H12 1 0.590325 0.134783 0.291266 1
N N13 1 0.435335 0.377474 0.923043 1
O O14 1 0.211056 0.398795 0.070550 1
S S15 1 0.727373 0.862527 0.932014 1
