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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/14/4031431.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_4031431
loop_
_publ_author_name
'Donaldson, J.D.'
'Laughlin, D.R.'
'Puxley, D.C.'
_publ_section_title
;
 The crystal structures of tritin(II) bromide pentafluoride and ditin(II)
 chloride trifluoride
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              865
_journal_page_last               868
_journal_volume                  1977
_journal_year                    1977
_chemical_formula_sum            'Br F5 Sn3'
_chemical_name_systematic        'Sn3 Br F5'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.27
_cell_length_b                   12.7
_cell_length_c                   12.7
_cell_volume                     688.708
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Donaldson_JCDTBI_1977_129.cif
_cod_data_source_block           Br1F5Sn3
_cod_original_cell_volume        688.7083
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Br1 F5 Sn3'
_cod_database_code               4031431
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sn2 Sn+2 -0.0793 0.1603 0.3709 1 0.0
Br1 Br-1 0.5117 0.3827 0.3789 1 0.0
F5 F-1 -0.004 0.1396 0.1519 1 0.0
F2 F-1 0.513 0.2699 0.1064 1 0.0
Sn1 Sn+2 0.5662 0.1037 0.1016 1 0.0
Sn3 Sn+2 0.1286 0.3771 0.1545 1 0.0
F1 F-1 -0.466 0.1024 0.2706 1 0.0
F4 F-1 0.494 0.4893 0.1187 1 0.0
F3 F-1 -0.414 0.1148 0.4889 1 0.0
