#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:26:43 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1239 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001492.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_20001492
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                78.92445141
_cell_angle_beta                 77.48752053
_cell_angle_gamma                74.50373223
_cell_formula_units_Z            2
_cell_length_a                   4.06257339
_cell_length_b                   7.22953430
_cell_length_c                   9.26990549
_cell_volume                     253.513
_cod_data_source_file            0743.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        253.512930115
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001492
_tcod_source_structure_database_id 0743
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0743
_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 0.999184 0.750586 0.249789 1
Sn Sn2 1 0.999596 0.250541 0.749766 1
C C3 1 0.062114 0.393415 0.507310 1
C C4 1 0.936720 0.607772 0.492244 1
C C5 1 0.936582 0.107762 0.992219 1
C C6 1 0.062256 0.893418 0.007335 1
Cl Cl7 1 0.351152 0.494214 0.813892 1
Cl Cl8 1 0.647679 0.506918 0.185699 1
Cl Cl9 1 0.647596 0.006876 0.685689 1
Cl Cl10 1 0.351231 0.994256 0.313914 1
H H11 1 0.920040 0.819630 0.959095 1
H H12 1 0.078806 0.181536 0.040466 1
H H13 1 0.659106 0.660111 0.528826 1
H H14 1 0.339737 0.341064 0.470755 1
H H15 1 0.339945 0.841167 0.970903 1
H H16 1 0.658904 0.159998 0.028682 1
H H17 1 0.079273 0.681440 0.540410 1
H H18 1 0.919568 0.319735 0.459147 1
