data_TlHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Ir
_chemical_formula_sum   'Tl1 Hg2 Ir1'
_cell_volume   83.92
_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  0.55  0.55  0.0  1.0
  Hg  Hg0  1  0.55  0.0  0.61  1.0
  Hg  Hg1  1  0.0  0.55  0.61  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0

data_TlHg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlHg2Ir
_chemical_formula_sum   'Tl2 Hg4 Ir2'
_cell_volume   167.83
_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  0.05  0.5  0.0  1.0
  Hg  Hg1  4  0.28  0.28  0.61  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0

Tl Hg Hg Ir
Tl Hg Hg Ir 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 o o + 0 3 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 + - o 1 1 o o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + 2 2 o o + 3 3 o o + 
IrHg2Tl crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a 6-coordinate geometry to six equivalent Hg(1) atoms. There are a spread of Ir(1)-Hg(1) bond distances ranging from 2.61-3.08 Å. Hg(1) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Tl(1) atoms. There are a spread of Hg(1)-Tl(1) bond distances ranging from 2.61-3.08 Å. Tl(1) is bonded in a 6-coordinate geometry to six equivalent Hg(1) atoms.