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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/4/03/16/4031612.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_4031612
loop_
_publ_author_name
'Olenev, A.V.'
'Popovkin, B.A.'
'Shevelkov, A.V.'
'Baranov, A.I.'
_publ_section_title
;
 A new family of supramolecular complexes with the 3D cationic Hg/Z
 frameworks and Sn X3- guest anions (Z= P, As, Sb; X= Cl, Br, I): Crystal
 structures and host-guest interactions.
;
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              547
_journal_page_last               553
_journal_volume                  2002
_journal_year                    2002
_chemical_formula_sum            'As4 Br6 Hg6 Sn'
_chemical_name_systematic        'Hg6 Sn As4 Br6'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.383
_cell_length_b                   12.383
_cell_length_c                   12.383
_cell_volume                     1898.793
_citation_journal_id_ASTM        EJICFO
_cod_data_source_file            Olenev_EJICFO_2002_211.cif
_cod_data_source_block           As4Br6Hg6Sn1
_cod_original_formula_sum        'As4 Br6 Hg6 Sn1'
_cod_database_code               4031612
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+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
Sn1 Sn+2 0.2256 0.2256 0.2256 1 0.0
Hg1 Hg+2 0.52543 0.76481 0.53937 1 0.0
As1 As-2 0.4559 0.4559 0.4559 1 0.0
Br1 Br-1 0.2999 0.9659 0.231 1 0.0
As3 As-2 0.931 0.931 0.931 1 0.0
As4 As-2 0.5676 0.5676 0.5676 1 0.0
As2 As-2 0.0436 0.0436 0.0436 1 0.0
Br2 Br-1 0.7949 0.9459 0.2407 1 0.0
Hg2 Hg+2 0.48112 0.76265 0.03011 1 0.0
