data_TiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr
_chemical_formula_sum   'Ti4 Ir4'
_cell_volume   125.49
_cell_formula_units_Z   4
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  0.96  1.0
  Ti  Ti5  1  0.0  0.0  0.99  1.0
  Ti  Ti6  1  0.0  0.47  0.99  1.0
  Ti  Ti7  1  0.14  0.23  0.96  1.0
  Ir  Ir0  1  0.0  0.47  0.61  1.0
  Ir  Ir1  1  0.14  0.23  0.64  1.0
  Ir  Ir2  1  0.14  0.23  0.33  1.0
  Ir  Ir3  1  0.0  0.47  0.3  1.0

data_TiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr
_chemical_formula_sum   'Ti4 Ir4'
_cell_volume   125.49
_cell_formula_units_Z   4
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  0.0  0.96  1.0
  Ti  Ti1  1  0.0  0.0  0.99  1.0
  Ti  Ti2  1  0.0  0.47  0.99  1.0
  Ti  Ti3  1  0.14  0.23  0.96  1.0
  Ir  Ir4  1  0.0  0.47  0.3  1.0
  Ir  Ir5  1  0.0  0.47  0.61  1.0
  Ir  Ir6  1  0.14  0.23  0.33  1.0
  Ir  Ir7  1  0.14  0.23  0.64  1.0

Ti Ti Ti Ti Ir Ir Ir Ir
IrTi crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Ti(2), one Ti(4), and one Ir(2) atom. The Ti(1)-Ti(2) bond length is 0.22 Å. The Ti(1)-Ti(4) bond length is 0.87 Å. The Ti(1)-Ir(2) bond length is 2.65 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1) and one Ti(4) atom. The Ti(2)-Ti(4) bond length is 0.89 Å. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to one Ti(4) and one Ir(4) atom. The Ti(3)-Ti(4) bond length is 1.40 Å. The Ti(3)-Ir(4) bond length is 2.50 Å. In the fourth Ti site, Ti(4) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), and one Ir(2) atom. The Ti(4)-Ir(2) bond length is 2.50 Å. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 1-coordinate geometry to three equivalent Ir(2) atoms. There are a spread of Ir(1)-Ir(2) bond distances ranging from 1.40-3.32 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(4), one Ir(3), and three equivalent Ir(1) atoms. The Ir(2)-Ir(3) bond length is 2.49 Å. In the third Ir site, Ir(3) is bonded in a 1-coordinate geometry to one Ir(2) and one Ir(4) atom. The Ir(3)-Ir(4) bond length is 1.40 Å. In the fourth Ir site, Ir(4) is bonded in a distorted water-like geometry to one Ti(3) and one Ir(3) atom.