data_Tl4AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4AsIr
_chemical_formula_sum   'Tl4 As1 Ir1'
_cell_volume   161.66
_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  0.24  0.24  0.4  1.0
  Tl  Tl3  1  0.24  0.4  0.24  1.0
  Tl  Tl4  1  0.4  0.24  0.24  1.0
  Tl  Tl5  1  0.4  0.4  0.4  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.16  0.16  0.16  1.0

data_Tl4AsIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   14.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4AsIr
_chemical_formula_sum   'Tl12 As3 Ir3'
_cell_volume   484.98
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.05  0.11  0.7  1.0
  Tl  Tl1  3  0.0  0.0  0.6  1.0
  As  As2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.84  1.0

Tl Tl Tl Tl As Ir
IrTl4As crystallizes in the trigonal R3m space group. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tl(1) and one As(1) atom. All Ir(1)-Tl(1) bond lengths are 2.10 Å. The Ir(1)-As(1) bond length is 2.42 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Ir(1), one Tl(2), two equivalent Tl(1), and one As(1) atom. The Tl(1)-Tl(2) bond length is 1.68 Å. Both Tl(1)-Tl(1) bond lengths are 0.97 Å. The Tl(1)-As(1) bond length is 3.02 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. As(1) is bonded in a trigonal pyramidal geometry to one Ir(1) and three equivalent Tl(1) atoms.