data_TlHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg3
_chemical_formula_sum   'Tl2 Hg6'
_cell_volume   230.29
_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  Tl6  1  0.06  0.06  0.06  1.0
  Tl  Tl7  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.53  0.0  0.06  1.0
  Hg  Hg1  1  0.6  0.0  0.06  1.0
  Hg  Hg2  1  0.06  0.53  0.0  1.0
  Hg  Hg3  1  0.06  0.6  0.0  1.0
  Hg  Hg4  1  0.0  0.06  0.6  1.0
  Hg  Hg5  1  0.0  0.06  0.53  1.0

data_TlHg3
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TlHg3
_chemical_formula_sum   'Tl6 Hg18'
_cell_volume   690.88
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.06  1.0
  Hg  Hg2  9  0.0  0.47  0.53  1.0
  Hg  Hg3  9  0.04  0.49  0.55  1.0

Tl Tl Hg Hg Hg Hg Hg Hg
Hg3Tl crystallizes in the trigonal R3 space group. There are two 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 0.40 Å. The Hg(1)-Tl(1) bond length is 2.89 Å. In the second Hg site, Hg(2) is bonded in a linear geometry to one Hg(1) and one Tl(2) atom. The Hg(2)-Tl(2) bond length is 2.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 0.69 Å. In the second Tl site, Tl(2) is bonded in a distorted tetrahedral geometry to three equivalent Hg(2) and one Tl(1) atom.