The crystal structure described by Ni3Mo is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Mo(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form MoNi12 cuboctahedra that share corners with two equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, corners with eight equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Mo(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiNi8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Ni12 cuboctahedra, corners with four equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with ten equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with six equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Mo(1) and eight equivalent Ni(1) atoms to form distorted NiNi8Mo4 cuboctahedra that share corners with two equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra. is represented by the CIF card [CIF]
data_Ni3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.202
_cell_length_b   4.428
_cell_length_c   4.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   92.470
_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  Ni0  1  0.750  0.841  0.001  1.0
  Ni  Ni1  1  0.250  0.159  0.999  1.0
  Ni  Ni2  1  0.750  0.334  0.250  1.0
  Ni  Ni3  1  0.250  0.666  0.750  1.0
  Ni  Ni4  1  0.250  0.159  0.501  1.0
  Ni  Ni5  1  0.750  0.841  0.499  1.0
  Mo  Mo6  1  0.750  0.346  0.750  1.0
  Mo  Mo7  1  0.250  0.654  0.250  1.0
[/CIF]
.
The crystal structure described by Ni3Mo is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Mo(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form MoNi12 cuboctahedra that share corners with two equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, corners with eight equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Mo(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form NiNi8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Ni12 cuboctahedra, corners with four equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with ten equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Mo(1)Ni12 cuboctahedra, edges with six equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, faces with four equivalent Mo(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Mo(1) and eight equivalent Ni(1) atoms to form distorted NiNi8Mo4 cuboctahedra that share corners with two equivalent Ni(2)Ni8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Ni12 cuboctahedra, corners with eight equivalent Ni(1)Ni8Mo4 cuboctahedra, edges with six equivalent Ni(2)Ni8Mo4 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Mo4 cuboctahedra, faces with six equivalent Mo(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ni8Mo4 cuboctahedra, and faces with eight equivalent Ni(1)Ni8Mo4 cuboctahedra. is represented by the CIF card [CIF]
data_Ni3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.202
_cell_length_b   4.428
_cell_length_c   4.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   92.470
_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  Ni0  1  0.750  0.841  0.001  1.0
  Ni  Ni1  1  0.250  0.159  0.999  1.0
  Ni  Ni2  1  0.750  0.334  0.250  1.0
  Ni  Ni3  1  0.250  0.666  0.750  1.0
  Ni  Ni4  1  0.250  0.159  0.501  1.0
  Ni  Ni5  1  0.750  0.841  0.499  1.0
  Mo  Mo6  1  0.750  0.346  0.750  1.0
  Mo  Mo7  1  0.250  0.654  0.250  1.0
[/CIF]
.