data_TaTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   145.86
_cell_angle_beta   131.64
_cell_angle_gamma   60.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Ir
_chemical_formula_sum   'Ta1 Ti2 Ir1'
_cell_volume   64.62
_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
  Ta  Ta1  1  0.0  0.0  0.91  1.0
  Ti  Ti2  1  0.0  0.2  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.38  1.0
  Ir  Ir0  1  0.0  0.2  0.01  1.0

data_TaTi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.41
_cell_length_c   5.38
_cell_angle_alpha   114.18
_cell_angle_beta   107.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Ir
_chemical_formula_sum   'Ta1 Ti2 Ir1'
_cell_volume   64.62
_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
  Ta  Ta0  1  0.09  0.09  0.09  1.0
  Ti  Ti1  1  0.36  0.56  0.56  1.0
  Ti  Ti2  1  0.62  0.62  0.62  1.0
  Ir  Ir3  1  0.99  0.19  0.19  1.0

Ta Ti Ti Ir
Ta Ti Ti Ir 0 3 o o + 1 2 o o o 
Ti2TaIr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2TaIr cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one Ir(1) atom. The Ti(1)-Ti(2) bond length is 0.79 Å. The Ti(1)-Ir(1) bond length is 1.98 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. Ta(1) is bonded in a single-bond geometry to one Ir(1) atom. The Ta(1)-Ir(1) bond length is 0.72 Å. Ir(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Ta(1) atom.