#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:28:54 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1249 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001501.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_20001501
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                95.39744146
_cell_angle_beta                 97.60181301
_cell_angle_gamma                106.07156294
_cell_formula_units_Z            2
_cell_length_a                   4.65907283
_cell_length_b                   6.23748829
_cell_length_c                   9.39533798
_cell_volume                     257.600
_cod_data_source_file            0753.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        257.600495425
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001501
_tcod_source_structure_database_id 0753
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0753
_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 0.647576 0.772445 0.732280 1
Sn Sn2 1 0.364879 0.266944 0.221885 1
C C3 1 0.354799 0.482669 0.431229 1
C C4 1 0.657823 0.556772 0.522930 1
C C5 1 0.167589 0.037164 0.004401 1
C C6 1 0.844875 0.002109 0.949805 1
Cl Cl7 1 0.679379 0.023215 0.316463 1
Cl Cl8 1 0.333209 0.016221 0.637669 1
Cl Cl9 1 0.815865 0.523145 0.137662 1
Cl Cl10 1 0.196585 0.516181 0.816476 1
H H11 1 0.692898 0.910087 0.016415 1
H H12 1 0.319548 0.129126 0.937789 1
H H13 1 0.734405 0.422539 0.566301 1
H H14 1 0.278185 0.616947 0.387847 1
H H15 1 0.790582 0.153101 0.921118 1
H H16 1 0.221836 0.886196 0.033136 1
H H17 1 0.833391 0.672140 0.478260 1
H H18 1 0.179204 0.367350 0.475915 1
