The material structure described by Ni3Mo crystallizes in the trigonal R-3m space group. Mo(1) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form MoNi6Mo6 cuboctahedra that share corners with six equivalent Mo(1)Ni6Mo6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Mo(1)Ni6Mo6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, faces with six equivalent Mo(1)Ni6Mo6 cuboctahedra, and faces with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Mo(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form NiNi9Mo3 cuboctahedra that share corners with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, edges with six equivalent Mo(1)Ni6Mo6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, faces with six equivalent Mo(1)Ni6Mo6 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with six equivalent Ni(1)Ni9Mo3 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Mo(1)Ni6Mo6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Mo(1)Ni6Mo6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra. is represented by the CIF card [CIF]
data_Ni3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.604
_cell_length_b   2.604
_cell_length_c   8.445
_cell_angle_alpha   90.000
_cell_angle_beta   81.132
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   48.795
_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  Ni0  1  0.493  0.247  0.260  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.507  0.753  0.740  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ni3Mo crystallizes in the trigonal R-3m space group. Mo(1) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form MoNi6Mo6 cuboctahedra that share corners with six equivalent Mo(1)Ni6Mo6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Mo(1)Ni6Mo6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, faces with six equivalent Mo(1)Ni6Mo6 cuboctahedra, and faces with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Mo(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form NiNi9Mo3 cuboctahedra that share corners with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, edges with six equivalent Mo(1)Ni6Mo6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, faces with six equivalent Mo(1)Ni6Mo6 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with six equivalent Ni(1)Ni9Mo3 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Mo(1)Ni6Mo6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Mo(1)Ni6Mo6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni9Mo3 cuboctahedra. is represented by the CIF card [CIF]
data_Ni3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.604
_cell_length_b   2.604
_cell_length_c   8.445
_cell_angle_alpha   90.000
_cell_angle_beta   81.132
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   48.795
_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  Ni0  1  0.493  0.247  0.260  1.0
  Ni  Ni1  1  0.000  0.500  0.500  1.0
  Ni  Ni2  1  0.507  0.753  0.740  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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