data_Tl2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2IrAu
_chemical_formula_sum   'Tl2 Ir1 Au1'
_cell_volume   88.63
_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  0.66  0.66  0.57  1.0
  Tl  Tl3  1  0.0  0.0  0.28  1.0
  Ir  Ir1  1  0.0  0.0  0.89  1.0
  Au  Au0  1  0.66  0.66  0.32  1.0

data_Tl2IrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2IrAu
_chemical_formula_sum   'Tl4 Ir2 Au2'
_cell_volume   177.25
_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  0.0  0.0  0.28  1.0
  Tl  Tl1  2  0.16  0.5  0.57  1.0
  Ir  Ir2  2  0.0  0.0  0.89  1.0
  Au  Au3  2  0.16  0.5  0.32  1.0

Tl Tl Ir Au
IrAuTl2 crystallizes in the monoclinic Cm space group. Ir(1) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one Tl(2) atom. The Ir(1)-Tl(1) bond length is 3.00 Å. The Ir(1)-Tl(2) bond length is 3.15 Å. Au(1) is bonded in a 4-coordinate geometry to one Tl(1) and three equivalent Tl(2) atoms. The Au(1)-Tl(1) bond length is 1.99 Å. There is one shorter (1.63 Å) and two longer (2.49 Å) Au(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one Ir(1) and one Au(1) atom. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Ir(1) and three equivalent Au(1) atoms.