#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:51:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 664 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000922.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_20000922
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     H6C9SO
_chemical_formula_sum            'C9 H6 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                82.06201172
_cell_angle_beta                 80.53011414
_cell_angle_gamma                78.60955299
_cell_formula_units_Z            1
_cell_length_a                   3.92044938
_cell_length_b                   6.12591437
_cell_length_c                   7.14362811
_cell_volume                     164.900
_cod_data_source_file            0144.cif
_cod_data_source_block           H6C9SO
_cod_original_cell_volume        164.900297343
_cod_chemical_formula_sum_orig   'H6 C9 S1 O1'
_tcod_database_code              20000922
_tcod_source_structure_database_id 0144
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0144
_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 0.690565 0.011302 0.983274 1
C C2 1 0.972272 0.812766 0.603189 1
C C3 1 0.183654 0.749436 0.436807 1
C C4 1 0.809702 0.038380 0.614077 1
C C5 1 0.262296 0.910513 0.282180 1
C C6 1 0.576652 0.114229 0.788758 1
C C7 1 0.488050 0.842629 0.106247 1
C C8 1 0.879826 0.199413 0.459685 1
C C9 1 0.112419 0.137968 0.298921 1
H H10 1 0.763686 0.373746 0.470410 1
H H11 1 0.687430 0.153516 0.060016 1
H H12 1 0.961290 0.925455 0.955474 1
H H13 1 0.295721 0.574533 0.427327 1
H H14 1 0.927574 0.686259 0.722061 1
H H15 1 0.168550 0.266826 0.184582 1
O O16 1 0.319783 0.266805 0.779446 1
S S17 1 0.533172 0.589091 0.039863 1
