#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:28:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1246 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001499.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_20001499
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                104.37698998
_cell_angle_beta                 94.77028738
_cell_angle_gamma                109.35973320
_cell_formula_units_Z            2
_cell_length_a                   4.46719838
_cell_length_b                   6.24791689
_cell_length_c                   10.41333716
_cell_volume                     261.232
_cod_data_source_file            0751.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        261.231589846
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001499
_tcod_source_structure_database_id 0751
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0751
_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 0.001398 0.083993 0.276260 1
Sn Sn2 1 0.044968 0.954320 0.759861 1
C C3 1 0.890340 0.998668 0.557333 1
C C4 1 0.155962 0.039684 0.478808 1
C C5 1 0.948657 0.904907 0.963116 1
C C6 1 0.097656 0.133396 0.072988 1
Cl Cl7 1 0.270002 0.632396 0.684602 1
Cl Cl8 1 0.776242 0.405900 0.351522 1
Cl Cl9 1 0.597391 0.279010 0.840100 1
Cl Cl10 1 0.448885 0.759337 0.196019 1
H H11 1 0.359715 0.211811 0.089433 1
H H12 1 0.686596 0.826506 0.946671 1
H H13 1 0.358926 0.206423 0.523537 1
H H14 1 0.687368 0.831932 0.512609 1
H H15 1 0.993426 0.266625 0.067079 1
H H16 1 0.052867 0.771677 0.969031 1
H H17 1 0.234164 0.890379 0.447367 1
H H18 1 0.812145 0.147976 0.588783 1
