data_InAsIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsIr3
_chemical_formula_sum   'In1 As1 Ir3'
_cell_volume   115.08
_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
  In  In4  1  0.43  0.43  0.43  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.43  0.0  0.43  1.0
  Ir  Ir2  1  0.43  0.43  0.0  1.0
  Ir  Ir3  1  0.0  0.43  0.43  1.0

data_InAsIr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InAsIr3
_chemical_formula_sum   'In3 As3 Ir9'
_cell_volume   345.24
_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
  In  In0  3  0.0  0.0  0.43  1.0
  As  As1  3  0.0  0.0  0.0  1.0
  Ir  Ir2  9  0.05  0.52  0.95  1.0

In As Ir Ir Ir
In As Ir Ir Ir 0 4 o o o 0 2 o o o 0 3 o o o 0 1 o o o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - o 1 4 o o - 1 4 o o o 
Ir3InAs is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 2-coordinate geometry to two equivalent In(1) and one As(1) atom. There is one shorter (2.10 Å) and one longer (2.76 Å) Ir(1)-In(1) bond length. The Ir(1)-As(1) bond length is 2.97 Å. In(1) is bonded to six equivalent Ir(1) atoms to form corner-sharing InIr6 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) atoms.