#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:49:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 806 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001063.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_20001063
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                91.07101103
_cell_angle_beta                 92.11784431
_cell_angle_gamma                91.90666367
_cell_formula_units_Z            1
_cell_length_a                   3.57463712
_cell_length_b                   5.30151794
_cell_length_c                   7.66367554
_cell_volume                     145.026
_cod_data_source_file            0285.cif
_cod_data_source_block           H5C7SNO
_cod_original_cell_volume        145.025921454
_cod_chemical_formula_sum_orig   'H5 C7 S1 N1 O1'
_tcod_database_code              20001063
_tcod_source_structure_database_id 0285
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0285
_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 0.305620 0.700327 0.508624 1
C C2 1 0.324048 0.692996 0.327946 1
C C3 1 0.452173 0.504093 0.607306 1
C C4 1 0.489362 0.489176 0.247666 1
C C5 1 0.598577 0.293619 0.524376 1
C C6 1 0.618571 0.285925 0.342422 1
C C7 1 0.431145 0.394907 0.927793 1
H H8 1 0.720321 0.147167 0.602322 1
H H9 1 0.224896 0.845272 0.248167 1
H H10 1 0.187440 0.859691 0.574914 1
H H11 1 0.754290 0.133845 0.276488 1
H H12 1 0.547993 0.731838 0.827852 1
N N13 1 0.487555 0.548141 0.790961 1
O O14 1 0.581092 0.528062 0.072281 1
S S15 1 0.222822 0.110313 0.929694 1
