#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:28:44 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1248 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/15/20001500.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_20001500
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                98.93351432
_cell_angle_beta                 97.37756455
_cell_angle_gamma                108.38986004
_cell_formula_units_Z            2
_cell_length_a                   4.46781948
_cell_length_b                   6.74171854
_cell_length_c                   9.79474725
_cell_volume                     271.566
_cod_data_source_file            0752.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        271.565642556
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001500
_tcod_source_structure_database_id 0752
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0752
_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 0.132449 0.215588 0.272430 1
Sn Sn2 1 0.765740 0.743895 0.759117 1
C C3 1 0.530421 0.596991 0.529760 1
C C4 1 0.367420 0.362384 0.501799 1
C C5 1 0.781263 0.927947 0.976098 1
C C6 1 0.116324 0.031335 0.055333 1
Cl Cl7 1 0.256364 0.002947 0.704139 1
Cl Cl8 1 0.641460 0.956668 0.327299 1
Cl Cl9 1 0.036576 0.484254 0.820741 1
Cl Cl10 1 0.862325 0.475781 0.211235 1
H H11 1 0.232896 0.919768 0.082695 1
H H12 1 0.664479 0.039402 0.948727 1
H H13 1 0.524291 0.270764 0.521617 1
H H14 1 0.373432 0.688564 0.510068 1
H H15 1 0.268889 0.154466 0.009794 1
H H16 1 0.628766 0.804684 0.021562 1
H H17 1 0.157915 0.309856 0.550634 1
H H18 1 0.739731 0.649555 0.480821 1
