data_TlHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.71
_cell_length_b   10.71
_cell_length_c   10.71
_cell_angle_alpha   18.97
_cell_angle_beta   18.97
_cell_angle_gamma   18.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg3
_chemical_formula_sum   'Tl1 Hg3'
_cell_volume   113.52
_cell_formula_units_Z   1
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  Tl3  1  0.0  0.0  0.78  1.0
  Hg  Hg0  1  0.0  0.0  0.98  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0

data_TlHg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   3.53
_cell_length_c   10.71
_cell_angle_alpha   90.0
_cell_angle_beta   100.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlHg3
_chemical_formula_sum   'Tl2 Hg6'
_cell_volume   227.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.22  1.0
  Hg  Hg1  2  -0.0  0.0  0.43  1.0
  Hg  Hg2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.02  1.0

Tl Hg Hg Hg
Tl Hg Hg Hg 0 3 o o o 0 2 o o + 0 1 o o o 1 2 o o + 
Hg3Tl is Cyanogen Chloride-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Hg3Tl clusters. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one Hg(2) and one Tl(1) atom. The Hg(1)-Hg(2) bond length is 0.20 Å. The Hg(1)-Tl(1) bond length is 2.19 Å. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Hg(1) atom. In the third Hg site, Hg(3) is bonded in a single-bond geometry to one Tl(1) atom. The Hg(3)-Tl(1) bond length is 2.19 Å. Tl(1) is bonded in a linear geometry to one Hg(1) and one Hg(3) atom.