The compound described by Ni3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Ni(2)Ni6Mo6 cuboctahedra. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Ni(2)Ni6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF file [CIF]
data_Ni3Mo3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.803
_cell_length_b   7.803
_cell_length_c   7.803
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   336.011
_cell_formula_units_Z   4
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  0.995  0.335  0.335  1.0
  Ni  Ni1  1  0.915  0.915  0.915  1.0
  Ni  Ni2  1  0.125  0.125  0.625  1.0
  Ni  Ni3  1  0.335  0.335  0.995  1.0
  Ni  Ni4  1  0.915  0.915  0.255  1.0
  Ni  Ni5  1  0.255  0.915  0.915  1.0
  Ni  Ni6  1  0.335  0.995  0.335  1.0
  Ni  Ni7  1  0.915  0.255  0.915  1.0
  Ni  Ni8  1  0.125  0.125  0.125  1.0
  Ni  Ni9  1  0.335  0.335  0.335  1.0
  Ni  Ni10  1  0.625  0.125  0.125  1.0
  Ni  Ni11  1  0.125  0.625  0.125  1.0
  Mo  Mo12  1  0.295  0.705  0.705  1.0
  Mo  Mo13  1  0.545  0.545  0.955  1.0
  Mo  Mo14  1  0.295  0.705  0.295  1.0
  Mo  Mo15  1  0.295  0.295  0.705  1.0
  Mo  Mo16  1  0.705  0.295  0.295  1.0
  Mo  Mo17  1  0.955  0.955  0.545  1.0
  Mo  Mo18  1  0.955  0.545  0.955  1.0
  Mo  Mo19  1  0.955  0.545  0.545  1.0
  Mo  Mo20  1  0.545  0.955  0.955  1.0
  Mo  Mo21  1  0.705  0.705  0.295  1.0
  Mo  Mo22  1  0.705  0.295  0.705  1.0
  Mo  Mo23  1  0.545  0.955  0.545  1.0
  N  N24  1  0.625  0.125  0.625  1.0
  N  N25  1  0.625  0.625  0.125  1.0
  N  N26  1  0.125  0.625  0.625  1.0
  N  N27  1  0.625  0.625  0.625  1.0
[/CIF]
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The compound described by Ni3Mo3N crystallizes in the cubic Fd-3m space group. Mo(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent N(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to six equivalent Mo(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded to six equivalent Mo(1) and six equivalent Ni(1) atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent N(1)Mo6 octahedra and faces with six equivalent Ni(2)Ni6Mo6 cuboctahedra. N(1) is bonded to six equivalent Mo(1) atoms to form NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra and edges with six equivalent Ni(2)Ni6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. is represented by the CIF file [CIF]
data_Ni3Mo3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.803
_cell_length_b   7.803
_cell_length_c   7.803
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   336.011
_cell_formula_units_Z   4
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  0.995  0.335  0.335  1.0
  Ni  Ni1  1  0.915  0.915  0.915  1.0
  Ni  Ni2  1  0.125  0.125  0.625  1.0
  Ni  Ni3  1  0.335  0.335  0.995  1.0
  Ni  Ni4  1  0.915  0.915  0.255  1.0
  Ni  Ni5  1  0.255  0.915  0.915  1.0
  Ni  Ni6  1  0.335  0.995  0.335  1.0
  Ni  Ni7  1  0.915  0.255  0.915  1.0
  Ni  Ni8  1  0.125  0.125  0.125  1.0
  Ni  Ni9  1  0.335  0.335  0.335  1.0
  Ni  Ni10  1  0.625  0.125  0.125  1.0
  Ni  Ni11  1  0.125  0.625  0.125  1.0
  Mo  Mo12  1  0.295  0.705  0.705  1.0
  Mo  Mo13  1  0.545  0.545  0.955  1.0
  Mo  Mo14  1  0.295  0.705  0.295  1.0
  Mo  Mo15  1  0.295  0.295  0.705  1.0
  Mo  Mo16  1  0.705  0.295  0.295  1.0
  Mo  Mo17  1  0.955  0.955  0.545  1.0
  Mo  Mo18  1  0.955  0.545  0.955  1.0
  Mo  Mo19  1  0.955  0.545  0.545  1.0
  Mo  Mo20  1  0.545  0.955  0.955  1.0
  Mo  Mo21  1  0.705  0.705  0.295  1.0
  Mo  Mo22  1  0.705  0.295  0.705  1.0
  Mo  Mo23  1  0.545  0.955  0.545  1.0
  N  N24  1  0.625  0.125  0.625  1.0
  N  N25  1  0.625  0.625  0.125  1.0
  N  N26  1  0.125  0.625  0.625  1.0
  N  N27  1  0.625  0.625  0.625  1.0
[/CIF]
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