data_Te2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.79
_cell_angle_alpha   119.59
_cell_angle_beta   119.59
_cell_angle_gamma   29.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Ir
_chemical_formula_sum   'Te4 Ir2'
_cell_volume   169.04
_cell_formula_units_Z   2
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
  Te  Te2  1  0.31  0.0  0.18  1.0
  Te  Te3  1  0.63  0.0  0.6  1.0
  Te  Te4  1  0.2  0.0  0.09  1.0
  Te  Te5  1  0.51  0.0  0.51  1.0
  Ir  Ir0  1  0.12  0.0  0.03  1.0
  Ir  Ir1  1  0.71  0.0  0.66  1.0

data_Te2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.66
_cell_length_b   7.14
_cell_length_c   7.53
_cell_angle_alpha   64.05
_cell_angle_beta   75.93
_cell_angle_gamma   75.15
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Te2Ir
_chemical_formula_sum   'Te4 Ir2'
_cell_volume   169.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Te  Te0  2  0.0  0.04  0.74  1.0
  Te  Te1  2  0.0  0.07  0.83  1.0
  Ir  Ir2  2  0.0  0.02  0.68  1.0

Te Te Te Te Ir Ir
Te Te Te Te Ir Ir 0 2 o o o 1 5 o o o 1 3 o o o 2 4 o o o 
IrTe2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one IrTe2 cluster. Ir(1) is bonded in a single-bond geometry to one Te(2) atom. The Ir(1)-Te(2) bond length is 0.53 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted bent 150 degrees geometry to one Te(1) and one Te(2) atom. The Te(1)-Te(1) bond length is 2.28 Å. The Te(1)-Te(2) bond length is 0.78 Å. In the second Te site, Te(2) is bonded in a linear geometry to one Ir(1) and one Te(1) atom.