#------------------------------------------------------------------------------
#$Date: 2016-03-07 16:15:44 +0200 (Mon, 07 Mar 2016) $
#$Revision: 570 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000829.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_20000829
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     H6C11S2O
_chemical_formula_sum            'C11 H6 O 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                92.61087869
_cell_angle_beta                 98.08949345
_cell_angle_gamma                107.05368684
_cell_formula_units_Z            1
_cell_length_a                   3.89234442
_cell_length_b                   5.79992343
_cell_length_c                   10.11830129
_cell_volume                     215.295
_cod_data_source_file            0050.cif
_cod_data_source_block           H6C11S2O
_cod_original_cell_volume        215.295498869
_cod_chemical_formula_sum_orig   'H6 C11 S2 O1'
_tcod_database_code              20000829
_tcod_source_structure_database_id 0050
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0050
_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 0.417843 0.463808 0.639093 1
C C2 1 0.547299 0.481479 0.776803 1
C C3 1 0.291396 0.652191 0.596780 1
C C4 1 0.508204 0.680563 0.843733 1
C C5 1 0.889183 0.417094 0.398182 1
C C6 1 0.689633 0.389010 0.271758 1
C C7 1 0.096376 0.648678 0.461809 1
C C8 1 0.689556 0.590370 0.198057 1
C C9 1 0.477162 0.541039 0.062750 1
C C10 1 0.095373 0.849791 0.388798 1
C C11 1 0.901478 0.821917 0.258675 1
H H12 1 0.257910 0.029287 0.432376 1
H H13 1 0.666837 0.355300 0.825081 1
H H14 1 0.422663 0.316766 0.570917 1
H H15 1 0.533477 0.209704 0.226588 1
H H16 1 0.878509 0.258144 0.451557 1
H H17 1 0.914850 0.979386 0.203710 1
O O18 1 0.589269 0.735303 0.982480 1
S S19 1 0.336219 0.862121 0.735323 1
S S20 1 0.153268 0.284474 0.009415 1
