data_TiIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   2.74
_cell_angle_alpha   103.98
_cell_angle_beta   103.98
_cell_angle_gamma   118.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Pd
_chemical_formula_sum   'Ti1 Ir2 Pd1'
_cell_volume   60.27
_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  Ti3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.71  0.3  0.2  1.0
  Ir  Ir1  1  0.71  0.7  0.2  1.0
  Pd  Pd2  1  0.72  0.0  0.0  1.0

data_TiIr2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.79
_cell_length_c   5.35
_cell_angle_alpha   116.08
_cell_angle_beta   103.98
_cell_angle_gamma   91.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Pd
_chemical_formula_sum   'Ti1 Ir2 Pd1'
_cell_volume   60.27
_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  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.72  1.0
  Ir  Ir2  1  0.51  0.3  0.01  1.0
  Ir  Ir3  1  0.9  0.7  0.41  1.0

Ti Ir Ir Pd
Ti Ir Ir Pd 0 3 - o o 0 2 - - o 0 2 - - - 1 3 o o o 1 2 o o o 2 3 o + o 
TiIr2Pd crystallizes in the triclinic P1 space group. Ti(1) is bonded in a 3-coordinate geometry to one Ir(1), two equivalent Ir(2), and one Pd(1) atom. The Ti(1)-Ir(1) bond length is 3.15 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Ti(1)-Ir(2) bond length. The Ti(1)-Pd(1) bond length is 1.50 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ir(2), and one Pd(1) atom. The Ir(1)-Ir(2) bond length is 2.12 Å. The Ir(1)-Pd(1) bond length is 1.61 Å. In the second Ir site, Ir(2) is bonded in a 2-coordinate geometry to two equivalent Ti(1) and one Ir(1) atom. Pd(1) is bonded in a distorted single-bond geometry to one Ti(1) and one Ir(1) atom.