data_TlNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   154.39
_cell_angle_beta   140.33
_cell_angle_gamma   47.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiHg2
_chemical_formula_sum   'Tl1 Ni1 Hg2'
_cell_volume   86.83
_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  0.23  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.51  0.0  0.33  1.0
  Hg  Hg1  1  0.0  0.31  0.89  1.0

data_TlNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.62
_cell_length_c   6.81
_cell_angle_alpha   109.84
_cell_angle_beta   102.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiHg2
_chemical_formula_sum   'Tl1 Ni1 Hg2'
_cell_volume   86.83
_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  0.77  0.77  0.77  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.11  0.42  0.42  1.0
  Hg  Hg3  1  0.18  0.67  0.18  1.0

Tl Ni Hg Hg
NiHg2Tl crystallizes in the triclinic P1 space group. Ni(1) is bonded in a distorted single-bond geometry to one Hg(1), one Hg(2), and one Tl(1) atom. The Ni(1)-Hg(1) bond length is 2.25 Å. The Ni(1)-Hg(2) bond length is 2.80 Å. The Ni(1)-Tl(1) bond length is 1.53 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 1-coordinate geometry to one Ni(1) and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 2.35 Å. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one Ni(1), one Hg(1), and two equivalent Tl(1) atoms. There is one shorter (2.78 Å) and one longer (2.82 Å) Hg(2)-Tl(1) bond length. Tl(1) is bonded in a distorted single-bond geometry to one Ni(1) and two equivalent Hg(2) atoms.