data_LaInIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaInIr3
_chemical_formula_sum   'La1 In1 Ir3'
_cell_volume   125.7
_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
  La  La4  1  0.5  0.5  0.5  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.5  0.0  0.5  1.0
  Ir  Ir1  1  0.5  0.5  0.0  1.0
  Ir  Ir2  1  0.0  0.5  0.5  1.0

data_LaInIr3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   LaInIr3
_chemical_formula_sum   'La1 In1 Ir3'
_cell_volume   125.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  La  La0  1  0.5  0.5  0.5  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  3  0.0  0.5  0.5  1.0

La In Ir Ir Ir
LaIr3In is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to six equivalent Ir(1) atoms to form LaIr6 octahedra that share corners with six equivalent La(1)Ir6 octahedra and faces with eight equivalent In(1)Ir12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.53 Å) La(1)-Ir(1) bond lengths. Ir(1) is bonded in a linear geometry to two equivalent La(1) and four equivalent In(1) atoms. There are a spread of Ir(1)-In(1) bond distances ranging from 3.51-3.57 Å. In(1) is bonded to twelve equivalent Ir(1) atoms to form distorted InIr12 cuboctahedra that share corners with twelve equivalent In(1)Ir12 cuboctahedra, faces with six equivalent In(1)Ir12 cuboctahedra, and faces with eight equivalent La(1)Ir6 octahedra.