data_TlAsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsIr
_chemical_formula_sum   'Tl1 As1 Ir1'
_cell_volume   63.76
_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  0.12  0.23  0.75  1.0
  As  As0  1  0.0  0.0  0.71  1.0
  Ir  Ir1  1  0.0  0.45  0.63  1.0

data_TlAsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.24
_cell_length_c   4.24
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsIr
_chemical_formula_sum   'Tl1 As1 Ir1'
_cell_volume   63.76
_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  0.75  0.12  0.23  1.0
  As  As1  1  0.71  0.0  0.0  1.0
  Ir  Ir2  1  0.63  0.0  0.45  1.0

Tl As Ir
Tl As Ir 0 1 o o o 0 2 o o o 
IrTlAs is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrTlAs cluster. Ir(1) is bonded in a single-bond geometry to one Tl(1) atom. The Ir(1)-Tl(1) bond length is 1.39 Å. Tl(1) is bonded in a bent 120 degrees geometry to one Ir(1) and one As(1) atom. The Tl(1)-As(1) bond length is 0.84 Å. As(1) is bonded in a single-bond geometry to one Tl(1) atom.