data_Ti2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   132.72
_cell_angle_beta   128.1
_cell_angle_gamma   72.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsIr
_chemical_formula_sum   'Ti2 As1 Ir1'
_cell_volume   61.44
_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  Ti2  1  0.0  0.09  0.89  1.0
  Ti  Ti3  1  0.91  0.0  0.95  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.84  1.0

data_Ti2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.18
_cell_length_c   4.77
_cell_angle_alpha   115.95
_cell_angle_beta   113.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsIr
_chemical_formula_sum   'Ti2 As1 Ir1'
_cell_volume   61.44
_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  Ti0  1  0.0  0.95  0.03  1.0
  Ti  Ti1  1  0.91  0.81  0.81  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.84  0.84  1.0

Ti Ti As Ir
Ti Ti As Ir 0 3 o o o 1 2 + o + 
IrTiTiAs is beta oxygen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one iridium--titanium (1/1) molecule and one TiAs cluster. In the TiAs cluster, Ti(2) is bonded in a single-bond geometry to one As(1) atom. The Ti(2)-As(1) bond length is 0.32 Å. As(1) is bonded in a single-bond geometry to one Ti(2) atom.