#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:27:42 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1243 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001496.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_20001496
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                104.08981890
_cell_angle_beta                 90.06221983
_cell_angle_gamma                108.42265875
_cell_formula_units_Z            2
_cell_length_a                   4.06579261
_cell_length_b                   6.41861262
_cell_length_c                   10.60326250
_cell_volume                     253.715
_cod_data_source_file            0747.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        253.714569729
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001496
_tcod_source_structure_database_id 0747
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0747
_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 0.976521 0.964898 0.728499 1
Sn Sn2 1 0.964473 0.964871 0.228490 1
C C3 1 0.936918 0.865391 0.421182 1
C C4 1 0.004233 0.064385 0.535783 1
C C5 1 0.031808 0.064681 0.035842 1
C C6 1 0.909341 0.865049 0.921115 1
Cl Cl7 1 0.629020 0.272543 0.318278 1
Cl Cl8 1 0.312139 0.657275 0.638673 1
Cl Cl9 1 0.321675 0.657136 0.138736 1
Cl Cl10 1 0.619523 0.272640 0.818235 1
H H11 1 0.054267 0.745898 0.910018 1
H H12 1 0.886919 0.183851 0.046924 1
H H13 1 0.264446 0.188331 0.547586 1
H H14 1 0.676717 0.741431 0.409381 1
H H15 1 0.631280 0.773042 0.911574 1
H H16 1 0.309877 0.156666 0.045388 1
H H17 1 0.810759 0.150775 0.544508 1
H H18 1 0.130415 0.779018 0.412448 1
