data_Nb3IrO
_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   Nb3IrO
_chemical_formula_sum   'Nb3 Ir1 O1'
_cell_volume   114.62
_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
  Nb  Nb0  1  0.43  0.0  0.43  1.0
  Nb  Nb1  1  0.43  0.43  0.0  1.0
  Nb  Nb2  1  0.0  0.43  0.43  1.0
  Ir  Ir3  1  0.43  0.43  0.43  1.0
  O  O4  1  0.0  0.0  0.0  1.0

data_Nb3IrO
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb3IrO
_chemical_formula_sum   'Nb9 Ir3 O3'
_cell_volume   343.85
_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
  Nb  Nb0  9  0.05  0.52  0.95  1.0
  Ir  Ir1  3  0.0  0.0  0.43  1.0
  O  O2  3  0.0  0.0  0.0  1.0

Nb Nb Nb Ir O
Nb3IrO crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted T-shaped geometry to two equivalent Ir(1) and one O(1) atom. There is one shorter (2.08 Å) and one longer (2.77 Å) Nb(1)-Ir(1) bond length. The Nb(1)-O(1) bond length is 2.95 Å. Ir(1) is bonded to six equivalent Nb(1) atoms to form corner-sharing IrNb6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms.