data_NiMo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo5
_chemical_formula_sum   'Ni1 Mo5'
_cell_volume   96.42
_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  Ni5  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.55  0.73  0.73  1.0
  Mo  Mo1  1  0.82  0.82  0.82  1.0
  Mo  Mo2  1  0.73  0.55  0.73  1.0
  Mo  Mo3  1  0.73  0.73  0.55  1.0
  Mo  Mo4  1  0.55  0.55  0.55  1.0

data_NiMo5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiMo5
_chemical_formula_sum   'Ni3 Mo15'
_cell_volume   289.25
_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  3  0.0  0.0  0.0  1.0
  Mo  Mo1  9  0.12  0.06  0.33  1.0
  Mo  Mo2  3  0.0  0.0  0.18  1.0
  Mo  Mo3  3  0.0  0.0  0.45  1.0

Ni Mo Mo Mo Mo Mo
Mo5Ni crystallizes in the trigonal R3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Ni(1) atom. The Mo(1)-Mo(2) bond length is 1.96 Å. The Mo(1)-Mo(3) bond length is 1.63 Å. Both Mo(1)-Mo(1) bond lengths are 0.94 Å. The Mo(1)-Ni(1) bond length is 2.43 Å. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to three equivalent Mo(1), three equivalent Mo(3), and one Ni(1) atom. All Mo(2)-Mo(3) bond lengths are 3.07 Å. The Mo(2)-Ni(1) bond length is 2.27 Å. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(2) atoms. Ni(1) is bonded in a trigonal pyramidal geometry to one Mo(2) and three equivalent Mo(1) atoms.