data_Tl2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   4.86
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgIr
_chemical_formula_sum   'Tl2 Hg1 Ir1'
_cell_volume   91.0
_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  Tl2  1  0.72  0.43  0.2  1.0
  Tl  Tl3  1  0.43  0.0  0.54  1.0
  Hg  Hg0  1  0.92  0.43  0.71  1.0
  Ir  Ir1  1  0.44  0.0  0.22  1.0

data_Tl2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.86
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgIr
_chemical_formula_sum   'Tl2 Hg1 Ir1'
_cell_volume   91.0
_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  0.43  0.0  0.54  1.0
  Tl  Tl1  1  0.72  0.43  0.2  1.0
  Hg  Hg2  1  0.92  0.43  0.71  1.0
  Ir  Ir3  1  0.44  0.0  0.22  1.0

Tl Tl Hg Ir
IrHgTl2 crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 2-coordinate geometry to one Tl(1) and one Tl(2) atom. The Ir(1)-Tl(1) bond length is 2.32 Å. The Ir(1)-Tl(2) bond length is 1.82 Å. Hg(1) is bonded in a 5-coordinate geometry to two equivalent Tl(1) and three equivalent Tl(2) atoms. There is one shorter (2.76 Å) and one longer (3.02 Å) Hg(1)-Tl(1) bond length. There are a spread of Hg(1)-Tl(2) bond distances ranging from 2.71-3.27 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to one Ir(1) and two equivalent Hg(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Hg(1) atoms.