data_NbAlCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCuIr
_chemical_formula_sum   'Nb1 Al1 Cu1 Ir1'
_cell_volume   58.05
_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  0.54  0.54  0.54  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.07  0.07  0.07  1.0
  Ir  Ir1  1  0.61  0.61  0.61  1.0

data_NbAlCuIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbAlCuIr
_chemical_formula_sum   'Nb3 Al3 Cu3 Ir3'
_cell_volume   174.14
_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  3  0.0  0.0  0.46  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.93  1.0
  Ir  Ir3  3  0.0  0.0  0.39  1.0

Nb Al Cu Ir
Nb Al Cu Ir 0 3 o o o 1 2 o o o 
IrNbCuAl is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CuAl clusters and three IrNb clusters. In each CuAl cluster, Cu(1) is bonded in a single-bond geometry to one Al(1) atom. The Cu(1)-Al(1) bond length is 0.78 Å. Al(1) is bonded in a single-bond geometry to one Cu(1) atom. In each IrNb cluster, Nb(1) is bonded in a single-bond geometry to one Ir(1) atom. The Nb(1)-Ir(1) bond length is 0.78 Å. Ir(1) is bonded in a single-bond geometry to one Nb(1) atom.