#------------------------------------------------------------------------------
#$Date: 2015-07-13 07:03:26 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149917 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/37/4343798.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_4343798
loop_
_publ_author_name
'Schultz, A.J.'
'Williams, J.M.'
'Miro, N.D.'
'MacDiarmid, A.G.'
'Heeger, A.J.'
_publ_section_title
;
 A neutron diffraction investigation of the crystal and molecular
 structure of the anisotropic superconductor Hg3 As F6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              646
_journal_page_last               649
_journal_volume                  17
_journal_year                    1978
_chemical_formula_sum            'As0.94 F5.64 Hg2.8'
_chemical_name_systematic        'Hg2.80 (As F6)0.94'
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.549
_cell_length_b                   7.549
_cell_length_c                   12.39
_cell_volume                     706.074
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Schultz_INOCAJ_1978_1511.cif
_cod_data_source_block           As0.94F5.64Hg2.8
_cod_original_cell_volume        706.0739
_cod_database_code               4343798
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
x,-y,-z
y+1/4,x+3/4,-z+1/4
-x+1/2,y,-z+1/2
-y+1/4,-x+1/4,-z+3/4
-x,-y,-z
y-1/4,-x-3/4,-z-1/4
x-1/2,y,-z-1/2
-y-1/4,x-1/4,-z-3/4
-x,y,z
-y-1/4,-x-3/4,z-1/4
x-1/2,-y,z-1/2
y-1/4,x-1/4,z-3/4
x+1/2,y+1/2,z+1/2
-y+3/4,x+5/4,z+3/4
-x+1,-y+1/2,z+1
y+3/4,-x+3/4,z+5/4
x+1/2,-y+1/2,-z+1/2
y+3/4,x+5/4,-z+3/4
-x+1,y+1/2,-z+1
-y+3/4,-x+3/4,-z+5/4
-x+1/2,-y+1/2,-z+1/2
y+1/4,-x-1/4,-z+1/4
x,y+1/2,-z
-y+1/4,x+1/4,-z-1/4
-x+1/2,y+1/2,z+1/2
-y+1/4,-x-1/4,z+1/4
x,-y+1/2,z
y+1/4,x+1/4,z-1/4
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
Hg5 Hg 0 0.25 0.0059 0.175 0.0
F2 F-1 0.6611 0.9111 0.875 0.94 0.0
As1 As+5 0 0.25 0.375 0.94 0.0
Hg1 Hg 0 0 0 0.175 0.0
F1 F-1 0 0.25 0.2377 0.94 0.0
Hg4 Hg 0 0.1864 0.0046 0.175 0.0
Hg3 Hg 0 0.121 0.0031 0.175 0.0
Hg2 Hg 0 0.062 0.0006 0.175 0.0
