data_NaInIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaInIr4
_chemical_formula_sum   'Na1 In1 Ir4'
_cell_volume   103.75
_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
  Na  Na5  1  0.0  0.0  0.0  1.0
  In  In0  1  0.86  0.86  0.86  1.0
  Ir  Ir1  1  0.66  0.8  0.8  1.0
  Ir  Ir2  1  0.8  0.8  0.66  1.0
  Ir  Ir3  1  0.8  0.66  0.8  1.0
  Ir  Ir4  1  0.66  0.66  0.66  1.0

data_NaInIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaInIr4
_chemical_formula_sum   'Na3 In3 Ir12'
_cell_volume   311.25
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.14  1.0
  Ir  Ir2  9  0.09  0.04  0.25  1.0
  Ir  Ir3  3  0.0  0.0  0.34  1.0

Na In Ir Ir Ir Ir
NaIr4In crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1), three equivalent Ir(2), and one In(1) atom. All Na(1)-Ir(1) bond lengths are 2.86 Å. All Na(1)-Ir(2) bond lengths are 3.05 Å. The Na(1)-In(1) bond length is 1.75 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Ir(1), and three equivalent In(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.23 Å. All Ir(2)-In(1) bond lengths are 3.48 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Na(1), one Ir(2), two equivalent Ir(1), and one In(1) atom. Both Ir(1)-Ir(1) bond lengths are 0.71 Å. The Ir(1)-In(1) bond length is 1.51 Å. In(1) is bonded in a distorted single-bond geometry to one Na(1), three equivalent Ir(1), and three equivalent Ir(2) atoms.