The material described by Mo6Ni4CN crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Ni(1), three equivalent Ni(2), one C(1), and one N(1) atom. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to three equivalent Ni(1), three equivalent Ni(2), one C(1), and one N(1) atom. In the third Mo site, Mo(3) is bonded in a bent 150 degrees geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent N(1) atoms. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mo(4), two equivalent Mo(3), three equivalent Mo(1), three equivalent Mo(2), one Ni(1), and two equivalent Ni(2) atoms to form NiNi3Mo9 cuboctahedra that share corners with seven equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with eight equivalent Ni(2)Ni3Mo9 cuboctahedra,  an edgeedge with one C(1)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with six equivalent Ni(2)Ni3Mo9 cuboctahedra, faces with two equivalent C(1)Mo6 octahedra, and faces with two equivalent N(1)Mo6 octahedra. In the second Ni site, Ni(2) is bonded to one Mo(3), two equivalent Mo(4), three equivalent Mo(1), three equivalent Mo(2), one Ni(2), and two equivalent Ni(1) atoms to form NiNi3Mo9 cuboctahedra that share corners with seven equivalent Ni(2)Ni3Mo9 cuboctahedra, corners with eight equivalent Ni(1)Ni3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent C(1)Mo6 octahedra, faces with four equivalent Ni(2)Ni3Mo9 cuboctahedra, faces with six equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with two equivalent C(1)Mo6 octahedra, and faces with two equivalent N(1)Mo6 octahedra. C(1) is bonded to two equivalent Mo(1), two equivalent Mo(2), and two equivalent Mo(4) atoms to form distorted CMo6 octahedra that share corners with two equivalent C(1)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra, edges with two equivalent Ni(1)Ni3Mo9 cuboctahedra, edges with four equivalent Ni(2)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, and faces with four equivalent Ni(2)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 25-26°. N(1) is bonded to two equivalent Mo(1), two equivalent Mo(2), and two equivalent Mo(3) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent C(1)Mo6 octahedra, edges with two equivalent Ni(2)Ni3Mo9 cuboctahedra, edges with four equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, and faces with four equivalent Ni(2)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 25-26°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni4Mo6CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   6.686
_cell_length_c   6.682
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.171
_symmetry_Int_Tables_number   1
_cell_volume   298.666
_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  0.568  0.818  0.557  1.0
  Ni  Ni1  1  0.432  0.182  0.057  1.0
  Ni  Ni2  1  0.068  0.682  0.193  1.0
  Ni  Ni3  1  0.932  0.318  0.693  1.0
  Ni  Ni4  1  0.182  0.432  0.943  1.0
  Ni  Ni5  1  0.682  0.068  0.807  1.0
  Ni  Ni6  1  0.818  0.568  0.443  1.0
  Ni  Ni7  1  0.318  0.932  0.307  1.0
  Mo  Mo8  1  0.701  0.874  0.174  1.0
  Mo  Mo9  1  0.299  0.126  0.674  1.0
  Mo  Mo10  1  0.200  0.624  0.576  1.0
  Mo  Mo11  1  0.800  0.376  0.076  1.0
  Mo  Mo12  1  0.452  0.548  0.250  1.0
  Mo  Mo13  1  0.950  0.950  0.500  1.0
  Mo  Mo14  1  0.050  0.050  0.000  1.0
  Mo  Mo15  1  0.548  0.452  0.750  1.0
  Mo  Mo16  1  0.376  0.800  0.924  1.0
  Mo  Mo17  1  0.126  0.299  0.326  1.0
  Mo  Mo18  1  0.624  0.200  0.424  1.0
  Mo  Mo19  1  0.874  0.701  0.826  1.0
  C  C20  1  0.874  0.126  0.250  1.0
  C  C21  1  0.126  0.874  0.750  1.0
  N  N22  1  0.376  0.376  0.500  1.0
  N  N23  1  0.624  0.624  0.000  1.0
[/CIF]
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The material described by Mo6Ni4CN crystallizes in the orthorhombic C222_1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Ni(1), three equivalent Ni(2), one C(1), and one N(1) atom. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to three equivalent Ni(1), three equivalent Ni(2), one C(1), and one N(1) atom. In the third Mo site, Mo(3) is bonded in a bent 150 degrees geometry to two equivalent Ni(2), four equivalent Ni(1), and two equivalent N(1) atoms. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mo(4), two equivalent Mo(3), three equivalent Mo(1), three equivalent Mo(2), one Ni(1), and two equivalent Ni(2) atoms to form NiNi3Mo9 cuboctahedra that share corners with seven equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with eight equivalent Ni(2)Ni3Mo9 cuboctahedra,  an edgeedge with one C(1)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with six equivalent Ni(2)Ni3Mo9 cuboctahedra, faces with two equivalent C(1)Mo6 octahedra, and faces with two equivalent N(1)Mo6 octahedra. In the second Ni site, Ni(2) is bonded to one Mo(3), two equivalent Mo(4), three equivalent Mo(1), three equivalent Mo(2), one Ni(2), and two equivalent Ni(1) atoms to form NiNi3Mo9 cuboctahedra that share corners with seven equivalent Ni(2)Ni3Mo9 cuboctahedra, corners with eight equivalent Ni(1)Ni3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent C(1)Mo6 octahedra, faces with four equivalent Ni(2)Ni3Mo9 cuboctahedra, faces with six equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with two equivalent C(1)Mo6 octahedra, and faces with two equivalent N(1)Mo6 octahedra. C(1) is bonded to two equivalent Mo(1), two equivalent Mo(2), and two equivalent Mo(4) atoms to form distorted CMo6 octahedra that share corners with two equivalent C(1)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra, edges with two equivalent Ni(1)Ni3Mo9 cuboctahedra, edges with four equivalent Ni(2)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, and faces with four equivalent Ni(2)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 25-26°. N(1) is bonded to two equivalent Mo(1), two equivalent Mo(2), and two equivalent Mo(3) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent C(1)Mo6 octahedra, edges with two equivalent Ni(2)Ni3Mo9 cuboctahedra, edges with four equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, and faces with four equivalent Ni(2)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 25-26°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni4Mo6CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   6.686
_cell_length_c   6.682
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.171
_symmetry_Int_Tables_number   1
_cell_volume   298.666
_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  0.568  0.818  0.557  1.0
  Ni  Ni1  1  0.432  0.182  0.057  1.0
  Ni  Ni2  1  0.068  0.682  0.193  1.0
  Ni  Ni3  1  0.932  0.318  0.693  1.0
  Ni  Ni4  1  0.182  0.432  0.943  1.0
  Ni  Ni5  1  0.682  0.068  0.807  1.0
  Ni  Ni6  1  0.818  0.568  0.443  1.0
  Ni  Ni7  1  0.318  0.932  0.307  1.0
  Mo  Mo8  1  0.701  0.874  0.174  1.0
  Mo  Mo9  1  0.299  0.126  0.674  1.0
  Mo  Mo10  1  0.200  0.624  0.576  1.0
  Mo  Mo11  1  0.800  0.376  0.076  1.0
  Mo  Mo12  1  0.452  0.548  0.250  1.0
  Mo  Mo13  1  0.950  0.950  0.500  1.0
  Mo  Mo14  1  0.050  0.050  0.000  1.0
  Mo  Mo15  1  0.548  0.452  0.750  1.0
  Mo  Mo16  1  0.376  0.800  0.924  1.0
  Mo  Mo17  1  0.126  0.299  0.326  1.0
  Mo  Mo18  1  0.624  0.200  0.424  1.0
  Mo  Mo19  1  0.874  0.701  0.826  1.0
  C  C20  1  0.874  0.126  0.250  1.0
  C  C21  1  0.126  0.874  0.750  1.0
  N  N22  1  0.376  0.376  0.500  1.0
  N  N23  1  0.624  0.624  0.000  1.0
[/CIF]
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