data_TlHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   5.18
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Te
_chemical_formula_sum   'Tl1 Hg2 Te1'
_cell_volume   123.21
_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  0.62  0.59  0.41  1.0
  Hg  Hg0  1  0.0  0.0  0.19  1.0
  Hg  Hg1  1  0.62  0.59  0.66  1.0
  Te  Te2  1  0.0  0.0  0.76  1.0

data_TlHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.18
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Te
_chemical_formula_sum   'Tl1 Hg2 Te1'
_cell_volume   123.21
_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  Tl0  1  0.62  0.59  0.41  1.0
  Hg  Hg1  1  0.0  0.0  0.19  1.0
  Hg  Hg2  1  0.62  0.59  0.66  1.0
  Te  Te3  1  0.0  0.0  0.76  1.0

Tl Hg Hg Te
Tl Hg Hg Te 0 2 o o o 0 1 + + o 0 1 + o o 0 1 o + o 1 1 + o o 1 3 o o - 2 3 + + o 2 3 + o o 2 3 o + o 3 3 + o o 
Hg2TlTe crystallizes in the triclinic P1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 5-coordinate geometry to two equivalent Hg(1), two equivalent Tl(1), and one Te(1) atom. Both Hg(1)-Hg(1) bond lengths are 3.24 Å. There is one shorter (2.95 Å) and one longer (3.35 Å) Hg(1)-Tl(1) bond length. The Hg(1)-Te(1) bond length is 3.15 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Tl(1) and three equivalent Te(1) atoms. The Hg(2)-Tl(1) bond length is 1.82 Å. There are a spread of Hg(2)-Te(1) bond distances ranging from 2.57-3.37 Å. Tl(1) is bonded in a distorted single-bond geometry to one Hg(2) and two equivalent Hg(1) atoms. Te(1) is bonded in a 6-coordinate geometry to one Hg(1), three equivalent Hg(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 3.24 Å.