#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:29:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1251 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001503.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_20001503
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     SnH4(CCl)2
_chemical_formula_sum            'C4 H8 Cl4 Sn2'
_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                100.98628971
_cell_angle_beta                 91.16141190
_cell_angle_gamma                116.58349003
_cell_formula_units_Z            2
_cell_length_a                   5.32526766
_cell_length_b                   5.76715263
_cell_length_c                   10.13196595
_cell_volume                     271.192
_cod_data_source_file            0756.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        271.191767403
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001503
_tcod_source_structure_database_id 0756
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0756
_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
Sn Sn1 1 0.977243 0.863507 0.716913 1
Sn Sn2 1 0.053412 0.043138 0.230808 1
C C3 1 0.924795 0.030617 0.440823 1
C C4 1 0.101013 0.937835 0.511259 1
C C5 1 0.894064 0.009730 0.017548 1
C C6 1 0.136310 0.079842 0.933161 1
Cl Cl7 1 0.559192 0.370194 0.286837 1
Cl Cl8 1 0.811820 0.402838 0.757122 1
Cl Cl9 1 0.204414 0.688313 0.167951 1
Cl Cl10 1 0.457886 0.720048 0.677133 1
H H11 1 0.252078 0.291595 0.934825 1
H H12 1 0.737371 0.799793 0.993228 1
H H13 1 0.081036 0.745108 0.459819 1
H H14 1 0.965543 0.233858 0.484908 1
H H15 1 0.282406 0.001513 0.953533 1
H H16 1 0.791296 0.136960 0.022465 1
H H17 1 0.323815 0.083266 0.536417 1
H H18 1 0.698645 0.896176 0.422978 1
