data_NbIr4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIr4Au
_chemical_formula_sum   'Nb1 Ir4 Au1'
_cell_volume   98.37
_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  Nb5  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.75  0.75  0.58  1.0
  Ir  Ir2  1  0.75  0.58  0.75  1.0
  Ir  Ir3  1  0.58  0.75  0.75  1.0
  Ir  Ir4  1  0.58  0.58  0.58  1.0
  Au  Au0  1  0.83  0.83  0.83  1.0

data_NbIr4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbIr4Au
_chemical_formula_sum   'Nb3 Ir12 Au3'
_cell_volume   295.11
_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  9  0.11  0.06  0.31  1.0
  Ir  Ir2  3  0.0  0.0  0.42  1.0
  Au  Au3  3  0.0  0.0  0.17  1.0

Nb Ir Ir Ir Ir Au
NbIr4Au crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Ir(1) and one Au(1) atom. All Nb(1)-Ir(1) bond lengths are 2.50 Å. The Nb(1)-Au(1) bond length is 2.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Nb(1), one Ir(2), two equivalent Ir(1), and one Au(1) atom. The Ir(1)-Ir(2) bond length is 1.53 Å. Both Ir(1)-Ir(1) bond lengths are 0.89 Å. The Ir(1)-Au(1) bond length is 1.84 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Au(1) atoms. All Ir(2)-Au(1) bond lengths are 3.16 Å. Au(1) is bonded in a 1-coordinate geometry to one Nb(1), three equivalent Ir(1), and three equivalent Ir(2) atoms.