#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:45:43 +0200 (Mon, 07 Mar 2016) $
#$Revision: 649 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000907.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_20000907
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     H4C4SO
_chemical_formula_sum            'C8 H8 O2 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                106.11369984
_cell_angle_beta                 91.92488209
_cell_angle_gamma                95.09345048
_cell_formula_units_Z            2
_cell_length_a                   5.11163726
_cell_length_b                   6.28187862
_cell_length_c                   6.37070299
_cell_volume                     195.392
_cod_data_source_file            0129.cif
_cod_data_source_block           H4C4SO
_cod_original_cell_volume        195.391929735
_cod_chemical_formula_sum_orig   'H8 C8 S2 O2'
_tcod_database_code              20000907
_tcod_source_structure_database_id 0129
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0129
_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 0.103835 0.247037 0.272558 1
C C2 1 0.592096 0.207080 0.257894 1
C C3 1 0.350275 0.273802 0.153980 1
C C4 1 0.103841 0.747045 0.772474 1
C C5 1 0.592111 0.707143 0.757853 1
C C6 1 0.350281 0.773806 0.653895 1
C C7 1 0.842439 0.739590 0.646292 1
C C8 1 0.842440 0.239655 0.146396 1
H H9 1 0.316257 0.184885 0.980391 1
H H10 1 0.620120 0.295484 0.431273 1
H H11 1 0.563342 0.030137 0.254408 1
H H12 1 0.384842 0.450460 0.156682 1
H H13 1 0.316281 0.684856 0.480312 1
H H14 1 0.620167 0.795651 0.931205 1
H H15 1 0.563334 0.530232 0.754486 1
H H16 1 0.384817 0.950459 0.656561 1
O O17 1 0.840943 0.751374 0.455534 1
O O18 1 0.840965 0.251638 0.955705 1
S S19 1 0.101560 0.230944 0.525165 1
S S20 1 0.101563 0.730965 0.025087 1
