#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:27:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1241 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001494.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_20001494
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                81.41304346
_cell_angle_beta                 89.72864557
_cell_angle_gamma                61.81527553
_cell_formula_units_Z            2
_cell_length_a                   5.58603653
_cell_length_b                   5.91151601
_cell_length_c                   9.51853439
_cell_volume                     273.164
_cod_data_source_file            0745.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        273.164202285
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001494
_tcod_source_structure_database_id 0745
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0745
_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 0.814226 0.000441 0.250503 1
Sn Sn2 1 0.186071 0.999739 0.749489 1
C C3 1 0.944328 0.113557 0.539791 1
C C4 1 0.055972 0.886627 0.460197 1
C C5 1 0.067415 0.883756 0.962575 1
C C6 1 0.932875 0.116431 0.037412 1
Cl Cl7 1 0.649805 0.687049 0.700804 1
Cl Cl8 1 0.350487 0.313147 0.299176 1
Cl Cl9 1 0.332837 0.317002 0.794801 1
Cl Cl10 1 0.667425 0.683210 0.205179 1
H H11 1 0.066121 0.194491 0.063967 1
H H12 1 0.934163 0.805693 0.936016 1
H H13 1 0.262984 0.826858 0.429121 1
H H14 1 0.737329 0.173320 0.570862 1
H H15 1 0.742471 0.272529 0.982520 1
H H16 1 0.257825 0.727632 0.017471 1
H H17 1 0.040574 0.717956 0.513694 1
H H18 1 0.959752 0.282195 0.486298 1
