data_NbNi4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi4Ir
_chemical_formula_sum   'Nb1 Ni4 Ir1'
_cell_volume   73.82
_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
  Ni  Ni2  1  0.16  0.16  0.5  1.0
  Ni  Ni3  1  0.16  0.5  0.16  1.0
  Ni  Ni4  1  0.5  0.16  0.16  1.0
  Ni  Ni5  1  0.5  0.5  0.5  1.0
  Ir  Ir0  1  0.99  0.99  0.99  1.0

data_NbNi4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbNi4Ir
_chemical_formula_sum   'Nb3 Ni12 Ir3'
_cell_volume   221.46
_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
  Ni  Ni1  9  0.11  0.55  0.39  1.0
  Ni  Ni2  3  0.0  0.0  0.5  1.0
  Ir  Ir3  3  0.0  0.0  0.01  1.0

Nb Ni Ni Ni Ni Ir
Nb Ni Ni Ni Ni Ir 0 5 - - - 0 1 o o - 0 2 o - o 0 3 - o o 1 5 - - o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 5 - o - 2 4 o o o 2 4 o o - 2 4 - o o 3 5 o - - 3 4 o o o 3 4 o o - 3 4 o - o 4 5 - o o 4 5 o - o 4 5 o o - 
NbIrNi4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a single-bond geometry to one Ir(1) and three equivalent Ni(2) atoms. The Nb(1)-Ir(1) bond length is 0.07 Å. All Nb(1)-Ni(2) bond lengths are 3.33 Å. Ir(1) is bonded in a single-bond geometry to one Nb(1) and three equivalent Ni(1) atoms. All Ir(1)-Ni(1) bond lengths are 1.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ir(1), two equivalent Ni(1), and three equivalent Ni(2) atoms. Both Ni(1)-Ni(1) bond lengths are 1.61 Å. There are two shorter (2.69 Å) and one longer (2.79 Å) Ni(1)-Ni(2) bond length. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Nb(1) and nine equivalent Ni(1) atoms.