The material described by Tl4HgI6 crystallizes in the tetragonal P4/mnc space group. Hg(1) is bonded in a distorted linear geometry to two equivalent I(2) and four equivalent I(1) atoms. Tl(1) is bonded in a distorted L-shaped geometry to two equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Hg(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a single-bond geometry to one Hg(1) atom. is represented by the CIF file [CIF]
data_Tl4HgI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.616
_cell_length_b   9.616
_cell_length_c   9.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   879.651
_cell_formula_units_Z   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
  Tl  Tl0  1  0.850  0.350  0.750  1.0
  Tl  Tl1  1  0.350  0.150  0.750  1.0
  Tl  Tl2  1  0.650  0.850  0.750  1.0
  Tl  Tl3  1  0.150  0.650  0.750  1.0
  Tl  Tl4  1  0.150  0.650  0.250  1.0
  Tl  Tl5  1  0.650  0.850  0.250  1.0
  Tl  Tl6  1  0.350  0.150  0.250  1.0
  Tl  Tl7  1  0.850  0.350  0.250  1.0
  Hg  Hg8  1  0.500  0.500  0.500  1.0
  Hg  Hg9  1  0.000  0.000  0.000  1.0
  I  I10  1  0.176  0.359  0.500  1.0
  I  I11  1  0.824  0.641  0.500  1.0
  I  I12  1  0.641  0.176  0.500  1.0
  I  I13  1  0.359  0.824  0.500  1.0
  I  I14  1  0.859  0.676  0.000  1.0
  I  I15  1  0.676  0.141  0.000  1.0
  I  I16  1  0.324  0.859  0.000  1.0
  I  I17  1  0.141  0.324  0.000  1.0
  I  I18  1  0.500  0.500  0.789  1.0
  I  I19  1  0.000  0.000  0.711  1.0
  I  I20  1  0.000  0.000  0.289  1.0
  I  I21  1  0.500  0.500  0.211  1.0
[/CIF]
.
The material described by Tl4HgI6 crystallizes in the tetragonal P4/mnc space group. Hg(1) is bonded in a distorted linear geometry to two equivalent I(2) and four equivalent I(1) atoms. Tl(1) is bonded in a distorted L-shaped geometry to two equivalent I(1) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Hg(1) and two equivalent Tl(1) atoms. In the second I site, I(2) is bonded in a single-bond geometry to one Hg(1) atom. is represented by the CIF file [CIF]
data_Tl4HgI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.616
_cell_length_b   9.616
_cell_length_c   9.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   879.651
_cell_formula_units_Z   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
  Tl  Tl0  1  0.850  0.350  0.750  1.0
  Tl  Tl1  1  0.350  0.150  0.750  1.0
  Tl  Tl2  1  0.650  0.850  0.750  1.0
  Tl  Tl3  1  0.150  0.650  0.750  1.0
  Tl  Tl4  1  0.150  0.650  0.250  1.0
  Tl  Tl5  1  0.650  0.850  0.250  1.0
  Tl  Tl6  1  0.350  0.150  0.250  1.0
  Tl  Tl7  1  0.850  0.350  0.250  1.0
  Hg  Hg8  1  0.500  0.500  0.500  1.0
  Hg  Hg9  1  0.000  0.000  0.000  1.0
  I  I10  1  0.176  0.359  0.500  1.0
  I  I11  1  0.824  0.641  0.500  1.0
  I  I12  1  0.641  0.176  0.500  1.0
  I  I13  1  0.359  0.824  0.500  1.0
  I  I14  1  0.859  0.676  0.000  1.0
  I  I15  1  0.676  0.141  0.000  1.0
  I  I16  1  0.324  0.859  0.000  1.0
  I  I17  1  0.141  0.324  0.000  1.0
  I  I18  1  0.500  0.500  0.789  1.0
  I  I19  1  0.000  0.000  0.711  1.0
  I  I20  1  0.000  0.000  0.289  1.0
  I  I21  1  0.500  0.500  0.211  1.0
[/CIF]
.