data_TlTeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeIr
_chemical_formula_sum   'Tl1 Te1 Ir1'
_cell_volume   71.36
_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  0.29  0.29  0.29  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.94  0.94  0.94  1.0

data_TlTeIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlTeIr
_chemical_formula_sum   'Tl3 Te3 Ir3'
_cell_volume   214.08
_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  3  0.0  0.0  0.71  1.0
  Te  Te1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.06  1.0

Tl Te Ir
Tl Te Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - - o 0 2 - o - 0 2 o - - 1 2 - - - 
IrTlTe crystallizes in the trigonal R3m space group. Ir(1) is bonded in a single-bond geometry to three equivalent Tl(1) and one Te(1) atom. All Ir(1)-Tl(1) bond lengths are 2.70 Å. The Ir(1)-Te(1) bond length is 0.71 Å. Tl(1) is bonded to three equivalent Ir(1) and four equivalent Te(1) atoms to form a mixture of corner and edge-sharing TlTe4Ir3 hexagonal pyramids. There are three shorter (2.73 Å) and one longer (3.33 Å) Tl(1)-Te(1) bond length. Te(1) is bonded in a single-bond geometry to one Ir(1) and four equivalent Tl(1) atoms.