data_TiNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   4.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiIr
_chemical_formula_sum   'Ti1 Ni1 Ir1'
_cell_volume   46.67
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.29  0.29  0.29  1.0
  Ir  Ir0  1  0.86  0.86  0.86  1.0

data_TiNiIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNiIr
_chemical_formula_sum   'Ti3 Ni3 Ir3'
_cell_volume   140.02
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ni  Ni1  3  0.0  0.0  0.71  1.0
  Ir  Ir2  3  0.0  0.0  0.14  1.0

Ti Ni Ir
Ti Ni Ir 0 2 - - - 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 1 2 - - o 1 2 - o - 1 2 o - - 
NiTiIr is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Ir(1) and four equivalent Ni(1) atoms. The Ti(1)-Ir(1) bond length is 1.41 Å. There are three shorter (2.38 Å) and one longer (2.84 Å) Ti(1)-Ni(1) bond length. Ir(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Ni(1) atoms. All Ir(1)-Ni(1) bond lengths are 2.52 Å. Ni(1) is bonded in a 7-coordinate geometry to four equivalent Ti(1) and three equivalent Ir(1) atoms.