data_Hf3InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3InIr
_chemical_formula_sum   'Hf3 In1 Ir1'
_cell_volume   131.12
_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
  Hf  Hf1  1  0.0  0.54  0.0  1.0
  Hf  Hf2  1  0.0  0.0  0.54  1.0
  Hf  Hf3  1  0.54  0.0  0.0  1.0
  In  In4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.54  0.54  0.54  1.0

data_Hf3InIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf3InIr
_chemical_formula_sum   'Hf9 In3 Ir3'
_cell_volume   393.36
_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
  Hf  Hf0  9  0.03  0.51  0.51  1.0
  In  In1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.0  0.54  1.0

Hf Hf Hf In Ir
Hf3IrIn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 2-coordinate geometry to three equivalent Ir(1) and two equivalent In(1) atoms. There is one shorter (3.30 Å) and two longer (3.60 Å) Hf(1)-Ir(1) bond lengths. There is one shorter (2.34 Å) and one longer (2.74 Å) Hf(1)-In(1) bond length. Ir(1) is bonded to nine equivalent Hf(1) atoms to form distorted IrHf9 cuboctahedra that share corners with six equivalent Ir(1)Hf9 cuboctahedra, edges with six equivalent Ir(1)Hf9 cuboctahedra, edges with three equivalent In(1)Hf6 octahedra, and faces with four equivalent In(1)Hf6 octahedra. In(1) is bonded to six equivalent Hf(1) atoms to form InHf6 octahedra that share corners with six equivalent In(1)Hf6 octahedra, edges with three equivalent Ir(1)Hf9 cuboctahedra, and faces with four equivalent Ir(1)Hf9 cuboctahedra. The corner-sharing octahedra are not tilted.