data_NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   2.65
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiMo
_chemical_formula_sum   'Ni2 Mo2'
_cell_volume   52.5
_cell_formula_units_Z   2
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  0.22  0.0  0.57  1.0
  Ni  Ni3  1  0.07  0.0  0.05  1.0
  Mo  Mo0  1  0.07  0.32  0.81  1.0
  Mo  Mo1  1  0.22  0.32  0.81  1.0

data_NiMo
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.29
_cell_length_b   2.65
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NiMo
_chemical_formula_sum   'Ni2 Mo2'
_cell_volume   52.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ni0  2  0.07  0.0  0.26  1.0
  Mo  Mo1  2  0.07  0.32  0.5  1.0

Ni Ni Mo Mo
Ni Ni Mo Mo 0 2 o o o 0 3 o o o 1 3 o o - 1 2 o o - 2 3 o o o 
NiMo crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of one NiMo cluster. Mo(1) is bonded in a distorted single-bond geometry to one Mo(1) and one Ni(1) atom. The Mo(1)-Mo(1) bond length is 0.63 Å. The Mo(1)-Ni(1) bond length is 1.39 Å. Ni(1) is bonded in a distorted single-bond geometry to one Mo(1) atom.