#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:32:35 +0200 (Mon, 07 Mar 2016) $
#$Revision: 590 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000849.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_20000849
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                75.32291616
_cell_angle_beta                 83.01186459
_cell_angle_gamma                74.52250175
_cell_formula_units_Z            1
_cell_length_a                   3.79525054
_cell_length_b                   6.14996122
_cell_length_c                   10.06559189
_cell_volume                     218.661
_cod_data_source_file            0070.cif
_cod_data_source_block           H6C10S3
_cod_original_cell_volume        218.660879206
_cod_chemical_formula_sum_orig   'H6 C10 S3'
_tcod_database_code              20000849
_tcod_source_structure_database_id 0070
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0070
_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 0.708308 0.750344 0.591587 1
C C2 1 0.563014 0.742575 0.728296 1
C C3 1 0.302896 0.300428 0.261440 1
C C4 1 0.156534 0.280310 0.397920 1
C C5 1 0.911435 0.537238 0.569768 1
C C6 1 0.661259 0.525373 0.815143 1
C C7 1 0.081549 0.487278 0.441714 1
C C8 1 0.349000 0.522536 0.197598 1
C C9 1 0.559140 0.441705 0.965404 1
C C10 1 0.486461 0.610128 0.061068 1
H H11 1 0.770439 0.287465 0.010122 1
H H12 1 0.392316 0.891294 0.762183 1
H H13 1 0.373498 0.158033 0.210125 1
H H14 1 0.657511 0.905664 0.509563 1
H H15 1 0.088998 0.124704 0.461795 1
H H16 1 0.311500 0.377750 0.973756 1
S S17 1 0.925724 0.324417 0.724013 1
S S18 1 0.205928 0.707448 0.312146 1
S S19 1 0.555912 0.876549 0.014599 1
