#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:02:11 +0200 (Mon, 07 Mar 2016) $
#$Revision: 690 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000948.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_20000948
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     H2C4S2O
_chemical_formula_sum            'C8 H4 O2 S4'
_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                104.59125683
_cell_angle_beta                 90.54063092
_cell_angle_gamma                90.03464373
_cell_formula_units_Z            2
_cell_length_a                   5.03719718
_cell_length_b                   6.29546414
_cell_length_c                   6.85685387
_cell_volume                     210.418
_cod_data_source_file            0170.cif
_cod_data_source_block           H2C4S2O
_cod_original_cell_volume        210.417723743
_cod_chemical_formula_sum_orig   'H4 C8 S4 O2'
_tcod_database_code              20000948
_tcod_source_structure_database_id 0170
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0170
_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 0.915527 0.731271 0.740484 1
C C2 1 0.653787 0.843480 0.731898 1
C C3 1 0.915466 0.231482 0.240486 1
C C4 1 0.653729 0.343709 0.231960 1
C C5 1 0.153833 0.356299 0.240278 1
C C6 1 0.153890 0.856077 0.740245 1
C C7 1 0.392145 0.731322 0.740564 1
C C8 1 0.392084 0.231531 0.240565 1
H H9 1 0.655560 0.998103 0.851280 1
H H10 1 0.651877 0.903421 0.593785 1
H H11 1 0.655500 0.498275 0.351410 1
H H12 1 0.651817 0.403755 0.093907 1
O O13 1 0.153987 0.560560 0.240281 1
O O14 1 0.154044 0.060321 0.740187 1
S S15 1 0.948434 0.464258 0.749351 1
S S16 1 0.948375 0.964455 0.249311 1
S S17 1 0.359140 0.464288 0.749252 1
S S18 1 0.359081 0.964487 0.249214 1
