data_Ni3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Mo
_chemical_formula_sum   'Ni6 Mo2'
_cell_volume   97.52
_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  0.3  0.45  0.0  1.0
  Ni  Ni3  1  0.3  0.15  0.0  1.0
  Ni  Ni4  1  0.45  0.0  0.3  1.0
  Ni  Ni5  1  0.0  0.3  0.45  1.0
  Ni  Ni6  1  0.0  0.3  0.15  1.0
  Ni  Ni7  1  0.15  0.0  0.3  1.0
  Mo  Mo0  1  0.3  0.3  0.3  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_Ni3Mo
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ni3Mo
_chemical_formula_sum   'Ni18 Mo6'
_cell_volume   292.56
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  -0.0  0.85  0.15  1.0
  Ni  Ni1  9  0.05  0.25  0.25  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.3  1.0

Ni Ni Ni Ni Ni Ni Mo Mo
Ni Ni Ni Ni Ni Ni Mo Mo 0 4 o o o 0 6 o o o 0 1 o o o 1 7 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 2 6 o o o 2 5 o o o 3 5 o o o 3 6 o o o 3 4 o o o 4 7 o o o 4 5 o o o 4 6 o o o 5 7 o o o 5 6 o o o 
Ni3Mo is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Ni3Mo clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms. All Mo(1)-Ni(1) bond lengths are 1.55 Å. All Mo(1)-Ni(2) bond lengths are 1.55 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to three equivalent Ni(2) atoms. All Mo(2)-Ni(2) bond lengths are 1.55 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Mo(1) and two equivalent Ni(2) atoms. There is one shorter (1.39 Å) and one longer (1.70 Å) Ni(1)-Ni(2) bond length. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(2), two equivalent Ni(1), and two equivalent Ni(2) atoms. Both Ni(2)-Ni(2) bond lengths are 1.70 Å.