data_Ni4MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4MoIr
_chemical_formula_sum   'Ni4 Mo1 Ir1'
_cell_volume   71.7
_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
  Ni  Ni2  1  0.12  0.12  0.47  1.0
  Ni  Ni3  1  0.12  0.47  0.12  1.0
  Ni  Ni4  1  0.47  0.12  0.12  1.0
  Ni  Ni5  1  0.47  0.47  0.47  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.95  0.95  0.95  1.0

data_Ni4MoIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4MoIr
_chemical_formula_sum   'Ni12 Mo3 Ir3'
_cell_volume   215.09
_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
  Ni  Ni0  9  0.1  0.55  0.43  1.0
  Ni  Ni1  3  0.0  0.0  0.53  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.05  1.0

Ni Ni Ni Ni Mo Ir
Ni Ni Ni Ni Mo Ir 0 5 - - o 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 5 - o - 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 5 o - - 2 3 o o o 2 3 o o - 2 3 o - o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - - 
MoIrNi4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a single-bond geometry to one Ir(1) and three equivalent Ni(2) atoms. The Mo(1)-Ir(1) bond length is 0.62 Å. All Mo(1)-Ni(2) bond lengths are 3.13 Å. Ir(1) is bonded in a distorted single-bond geometry to one Mo(1) and three equivalent Ni(1) atoms. All Ir(1)-Ni(1) bond lengths are 1.81 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 1.64 Å. There are two shorter (2.62 Å) and one longer (2.84 Å) Ni(1)-Ni(2) bond length. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Mo(1) and nine equivalent Ni(1) atoms.