#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:42:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 555 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000814.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_20000814
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     H2C4S
_chemical_formula_sum            'C8 H4 S2'
_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                118.36071155
_cell_angle_beta                 90.25231829
_cell_angle_gamma                93.07697810
_cell_formula_units_Z            2
_cell_length_a                   3.92002666
_cell_length_b                   6.74389952
_cell_length_c                   6.93916388
_cell_volume                     161.101
_cod_data_source_file            0035.cif
_cod_data_source_block           H2C4S
_cod_original_cell_volume        161.1013501
_cod_chemical_formula_sum_orig   'H4 C8 S2'
_tcod_database_code              20000814
_tcod_source_structure_database_id 0035
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0035
_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 0.902348 0.264218 0.004495 1
C C2 1 0.079138 0.444599 0.184648 1
C C3 1 0.830384 0.309345 0.833289 1
C C4 1 0.329848 0.842053 0.306044 1
C C5 1 0.152866 0.633176 0.156938 1
C C6 1 0.652260 0.165922 0.629695 1
C C7 1 0.401897 0.031074 0.278814 1
C C8 1 0.578660 0.211473 0.458970 1
H H9 1 0.325747 0.036476 0.131392 1
H H10 1 0.153591 0.439625 0.332556 1
H H11 1 0.826473 0.104010 0.997480 1
H H12 1 0.652833 0.372130 0.466474 1
S S13 1 0.490844 0.890700 0.563958 1
S S14 1 0.993545 0.584097 0.898535 1
