data_Ti3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   47.31
_cell_angle_beta   47.31
_cell_angle_gamma   47.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ir2
_chemical_formula_sum   'Ti6 Ir4'
_cell_volume   166.59
_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
  Ti  Ti4  1  0.25  0.05  0.71  1.0
  Ti  Ti5  1  0.46  0.56  0.71  1.0
  Ti  Ti6  1  0.29  0.39  0.71  1.0
  Ti  Ti7  1  0.71  0.61  0.79  1.0
  Ti  Ti8  1  0.54  0.44  0.79  1.0
  Ti  Ti9  1  0.75  0.95  0.79  1.0
  Ir  Ir0  1  0.0  0.0  0.88  1.0
  Ir  Ir1  1  0.0  0.0  0.37  1.0
  Ir  Ir2  1  0.0  0.0  0.13  1.0
  Ir  Ir3  1  0.0  0.0  0.62  1.0

data_Ti3Ir2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   6.96
_cell_angle_alpha   66.35
_cell_angle_beta   66.35
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Ir2
_chemical_formula_sum   'Ti6 Ir4'
_cell_volume   166.59
_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
  Ti  Ti0  2  0.05  0.96  0.24  1.0
  Ti  Ti1  2  0.39  0.96  0.87  1.0
  Ti  Ti2  2  0.44  0.04  0.48  1.0
  Ir  Ir3  2  0.0  0.13  0.37  1.0
  Ir  Ir4  2  0.0  0.38  0.12  1.0

Ti Ti Ti Ti Ti Ti Ir Ir Ir Ir
Ti3Ir2 crystallizes in the triclinic P-1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to three equivalent Ti(3), one Ir(1), and one Ir(2) atom. There are a spread of Ti(1)-Ti(3) bond distances ranging from 2.49-3.14 Å. The Ti(1)-Ir(1) bond length is 1.45 Å. The Ti(1)-Ir(2) bond length is 2.06 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Ti(2) and two equivalent Ti(3) atoms. The Ti(2)-Ti(2) bond length is 0.70 Å. There is one shorter (2.21 Å) and one longer (2.48 Å) Ti(2)-Ti(3) bond length. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to one Ti(3), two equivalent Ti(2), three equivalent Ti(1), one Ir(1), and four equivalent Ir(2) atoms. The Ti(3)-Ti(3) bond length is 2.87 Å. The Ti(3)-Ir(1) bond length is 3.02 Å. There are a spread of Ti(3)-Ir(2) bond distances ranging from 2.91-3.48 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Ti(1), one Ti(3), and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 1.75 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one Ti(1), four equivalent Ti(3), one Ir(1), and one Ir(2) atom. The Ir(2)-Ir(2) bond length is 1.68 Å.