data_Ti2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   3.14
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PIr
_chemical_formula_sum   'Ti2 P1 Ir1'
_cell_volume   59.31
_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  0.02  0.57  0.51  1.0
  Ti  Ti3  1  0.93  0.57  0.88  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.49  0.0  0.2  1.0

data_Ti2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   3.14
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PIr
_chemical_formula_sum   'Ti2 P1 Ir1'
_cell_volume   59.31
_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  0.02  0.57  0.51  1.0
  Ti  Ti1  1  0.93  0.57  0.88  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.49  0.0  0.2  1.0

Ti Ti P Ir
Ti2IrP crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2) and four equivalent Ir(1) atoms. The Ti(1)-Ti(2) bond length is 2.47 Å. There are a spread of Ti(1)-Ir(1) bond distances ranging from 2.71-3.19 Å. In the second Ti site, Ti(2) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and two equivalent P(1) atoms. There is one shorter (1.55 Å) and one longer (1.94 Å) Ti(2)-P(1) bond length. Ir(1) is bonded in a 6-coordinate geometry to four equivalent Ti(1) and two equivalent P(1) atoms. There is one shorter (1.78 Å) and one longer (2.11 Å) Ir(1)-P(1) bond length. P(1) is bonded in a 4-coordinate geometry to two equivalent Ti(2) and two equivalent Ir(1) atoms.