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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/4/03/16/4031613.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_4031613
loop_
_publ_author_name
'Olenev, A.V.'
'Baranov, A.I.'
'Shevelkov, A.V.'
'Popovkin, B.A.'
_publ_section_title
;
 A New Family of Supramolecular Complexes with the 3D Cationic Hg/Z
 Frameworks and SnX3- 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 Cl6 Hg6.13 Sn'
_chemical_name_systematic        'Hg6.13 Sn As4 Cl6'
_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                   12.233
_cell_length_b                   12.233
_cell_length_c                   12.233
_cell_volume                     1830.623
_citation_journal_id_ASTM        EJICFO
_cod_data_source_file            Olenev_EJICFO_2002_212.cif
_cod_data_source_block           As4Cl6Hg6.13Sn1
_cod_original_formula_sum        'As4 Cl6 Hg6.13 Sn1'
_cod_database_code               4031613
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
Hg2 Hg+2 0.46999 0.76765 0.03783 1 0.0
Hg3 Hg+2 0.7746 0.2746 0.2254 0.13 0.0
Sn1 Sn+2 0.27173 0.27173 0.27173 1 0.0
As3 As-2 0.9295 0.9295 0.9295 1 0.0
As1 As-2 0.4588 0.4588 0.4588 1 0.0
Hg1 Hg+2 0.52218 0.76507 0.52773 1 0.0
As2 As-2 0.0417 0.0417 0.0417 1 0.0
Cl2 Cl-1 0.7939 0.4389 0.7632 1 0.0
As4 As-2 0.5722 0.5722 0.5722 1 0.0
Cl1 Cl-1 0.4784 0.7675 0.302 1 0.0
