data_TiTe3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe3Ir
_chemical_formula_sum   'Ti1 Te3 Ir1'
_cell_volume   137.15
_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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.58  0.0  1.0
  Te  Te2  1  0.0  0.0  0.58  1.0
  Te  Te3  1  0.58  0.0  0.0  1.0
  Ir  Ir0  1  0.58  0.58  0.58  1.0

data_TiTe3Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiTe3Ir
_chemical_formula_sum   'Ti3 Te9 Ir3'
_cell_volume   411.45
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Te  Te1  9  0.05  0.53  0.53  1.0
  Ir  Ir2  3  0.0  0.0  0.58  1.0

Ti Te Te Te Ir
Ti Te Te Te Ir 0 3 - o o 0 1 o - o 0 2 o o - 0 4 - - - 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o - 3 4 o - o 3 4 o - - 
TiIrTe3 crystallizes in the trigonal R3m space group. Ti(1) is bonded to six equivalent Te(1) atoms to form corner-sharing TiTe6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.17 Å) and three longer (2.98 Å) Ti(1)-Te(1) bond lengths. Ir(1) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. All Ir(1)-Te(1) bond lengths are 3.07 Å. Te(1) is bonded in a 1-coordinate geometry to two equivalent Ti(1) and one Ir(1) atom.