#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:26:59 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1240 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/14/20001493.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_20001493
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                71.27197049
_cell_angle_beta                 61.14943232
_cell_angle_gamma                61.14407416
_cell_formula_units_Z            2
_cell_length_a                   6.82613986
_cell_length_b                   7.07060625
_cell_length_c                   7.07249001
_cell_volume                     260.125
_cod_data_source_file            0744.cif
_cod_data_source_block           SnH4(CCl)2
_cod_original_cell_volume        260.125084478
_cod_chemical_formula_sum_orig   'Sn2 H8 C4 Cl4'
_tcod_database_code              20001493
_tcod_source_structure_database_id 0744
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0744
_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 0.237970 0.749585 0.249622 1
Sn Sn2 1 0.762032 0.250175 0.750234 1
C C3 1 0.889763 0.501413 0.498314 1
C C4 1 0.110212 0.498374 0.501531 1
C C5 1 0.889378 0.998655 0.001910 1
C C6 1 0.110638 0.001112 0.997927 1
Cl Cl7 1 0.309685 0.441256 0.940740 1
Cl Cl8 1 0.690322 0.558557 0.059064 1
Cl Cl9 1 0.691491 0.059122 0.559456 1
Cl Cl10 1 0.308520 0.940618 0.440416 1
H H11 1 0.271794 0.956911 0.847880 1
H H12 1 0.728182 0.042817 0.151998 1
H H13 1 0.077948 0.542361 0.651405 1
H H14 1 0.922008 0.457449 0.348450 1
H H15 1 0.079615 0.151104 0.040717 1
H H16 1 0.920400 0.848637 0.959106 1
H H17 1 0.271590 0.348122 0.458545 1
H H18 1 0.728396 0.651641 0.541339 1
