data_NbAl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Ir
_chemical_formula_sum   'Nb1 Al2 Ir1'
_cell_volume   61.19
_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  Nb3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.48  0.48  0.97  1.0
  Al  Al1  1  0.48  0.48  0.06  1.0
  Ir  Ir2  1  0.0  0.0  0.51  1.0

data_NbAl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAl2Ir
_chemical_formula_sum   'Nb2 Al4 Ir2'
_cell_volume   122.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.48  0.0  0.06  1.0
  Al  Al2  2  0.48  0.0  0.97  1.0
  Ir  Ir3  2  0.0  0.0  0.51  1.0

Nb Al Al Ir
NbIrAl2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 10-coordinate geometry to two equivalent Ir(1), four equivalent Al(1), and four equivalent Al(2) atoms. There is one shorter (3.43 Å) and one longer (3.60 Å) Nb(1)-Ir(1) bond length. There are a spread of Nb(1)-Al(1) bond distances ranging from 2.00-2.20 Å. There are a spread of Nb(1)-Al(2) bond distances ranging from 2.02-2.22 Å. Ir(1) is bonded to two equivalent Nb(1) and four equivalent Ir(1) atoms to form a mixture of corner and edge-sharing IrNb2Ir4 octahedra. The corner-sharing octahedra are not tilted. All Ir(1)-Ir(1) bond lengths are 2.95 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to four equivalent Nb(1) and one Al(2) atom. The Al(1)-Al(2) bond length is 0.61 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to four equivalent Nb(1) and one Al(1) atom.