#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:47:22 +0200 (Mon, 07 Mar 2016) $
#$Revision: 601 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000860.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_20000860
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     H6C10S3
_chemical_formula_sum            'C10 H6 S3'
_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                90.07923923
_cell_angle_beta                 90.06240543
_cell_angle_gamma                101.41322876
_cell_formula_units_Z            1
_cell_length_a                   3.89920778
_cell_length_b                   6.21278875
_cell_length_c                   9.71575890
_cell_volume                     230.709
_cod_data_source_file            0081.cif
_cod_data_source_block           H6C10S3
_cod_original_cell_volume        230.709171919
_cod_chemical_formula_sum_orig   'H6 C10 S3'
_tcod_database_code              20000860
_tcod_source_structure_database_id 0081
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0081
_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 0.029758 0.333766 0.410917 1
C C2 1 0.890740 0.303508 0.878572 1
C C3 1 0.882067 0.303150 0.277673 1
C C4 1 0.038600 0.334045 0.745509 1
C C5 1 0.139828 0.552971 0.447802 1
C C6 1 0.875980 0.498870 0.944598 1
C C7 1 0.874207 0.498568 0.210808 1
C C8 1 0.141768 0.553213 0.707955 1
C C9 1 0.689865 0.528679 0.077477 1
C C10 1 0.253404 0.659987 0.577853 1
H H11 1 0.618332 0.690542 0.077524 1
H H12 1 0.768443 0.142978 0.235456 1
H H13 1 0.069417 0.198113 0.680852 1
H H14 1 0.054358 0.197806 0.476360 1
H H15 1 0.782617 0.143141 0.921364 1
H H16 1 0.443015 0.408279 0.077028 1
S S17 1 0.066614 0.723130 0.309405 1
S S18 1 0.062320 0.723474 0.845524 1
S S19 1 0.463141 0.924332 0.577951 1
