#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:51:23 +0200 (Mon, 07 Mar 2016) $
#$Revision: 813 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001070.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_20001070
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     H5C8SNO
_chemical_formula_sum            'C8 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                81.07524921
_cell_angle_beta                 85.29622596
_cell_angle_gamma                74.24019339
_cell_formula_units_Z            1
_cell_length_a                   4.13541652
_cell_length_b                   5.59046406
_cell_length_c                   7.57536572
_cell_volume                     166.363
_cod_data_source_file            0292.cif
_cod_data_source_block           H5C8SNO
_cod_original_cell_volume        166.363485257
_cod_chemical_formula_sum_orig   'H5 C8 S1 N1 O1'
_tcod_database_code              20001070
_tcod_source_structure_database_id 0292
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0292
_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 0.324567 0.674597 0.558006 1
C C2 1 0.291203 0.737641 0.374165 1
C C3 1 0.502876 0.429835 0.627395 1
C C4 1 0.417527 0.554111 0.260394 1
C C5 1 0.635998 0.390499 0.807825 1
C C6 1 0.482470 0.621869 0.066905 1
C C7 1 0.608015 0.242427 0.516207 1
C C8 1 0.554319 0.301888 0.333938 1
H H9 1 0.733639 0.053298 0.573627 1
H H10 1 0.199196 0.417254 0.964878 1
H H11 1 0.180659 0.929623 0.316307 1
H H12 1 0.238060 0.816164 0.646813 1
H H13 1 0.640294 0.159510 0.245896 1
N N14 1 0.416489 0.474644 0.951128 1
O O15 1 0.939075 0.293796 0.832221 1
S S16 1 0.666557 0.850155 0.993409 1
