data_NbIrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIrPd
_chemical_formula_sum   'Nb1 Ir1 Pd1'
_cell_volume   56.09
_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  Nb1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.56  0.56  0.56  1.0
  Pd  Pd2  1  0.52  0.52  0.52  1.0

data_NbIrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbIrPd
_chemical_formula_sum   'Nb3 Ir3 Pd3'
_cell_volume   168.28
_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  0.0  1.0
  Ir  Ir1  3  0.0  0.0  0.44  1.0
  Pd  Pd2  3  0.0  0.0  0.48  1.0

Nb Ir Pd
NbIrPd crystallizes in the trigonal R3m space group. Nb(1) is bonded to three equivalent Ir(1) and three equivalent Pd(1) atoms to form distorted NbIr3Pd3 octahedra that share corners with three equivalent Ir(1)Nb3Pd tetrahedra and edges with six equivalent Nb(1)Ir3Pd3 octahedra. All Nb(1)-Ir(1) bond lengths are 2.73 Å. All Nb(1)-Pd(1) bond lengths are 3.16 Å. Ir(1) is bonded to three equivalent Nb(1) and one Pd(1) atom to form distorted IrNb3Pd tetrahedra that share corners with three equivalent Nb(1)Ir3Pd3 octahedra and corners with six equivalent Ir(1)Nb3Pd tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Ir(1)-Pd(1) bond length is 0.40 Å. Pd(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Ir(1) atom.