The compound described by FeNi3(Mo3N)2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent N(2) atoms. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), one N(1), and one N(2) atom. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Ni(1), one Ni(2), two equivalent Ni(3), one N(1), and one N(2) atom. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Ni(1), one Ni(2), two equivalent Ni(3), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a bent 150 degrees geometry to one Fe(1), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), one N(1), and one N(2) atom. Fe(1) is bonded to one Mo(1), one Mo(3), one Mo(6), two equivalent Mo(2), two equivalent Mo(4), two equivalent Mo(5), one Ni(2), and two equivalent Ni(3) atoms to form FeNi3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Ni3Mo9 cuboctahedra, corners with four equivalent Ni(3)Fe2NiMo9 cuboctahedra, corners with four equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with five equivalent Ni(2)FeNi2Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(6), one Ni(3), and two equivalent Ni(2) atoms to form NiNi3Mo9 cuboctahedra that share corners with two equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with four equivalent Fe(1)Ni3Mo9 cuboctahedra, corners with four equivalent Ni(2)FeNi2Mo9 cuboctahedra, corners with five equivalent Ni(3)Fe2NiMo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Ni site, Ni(2) is bonded to one Mo(1), one Mo(4), one Mo(5), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(6), one Fe(1), and two equivalent Ni(1) atoms to form NiFeNi2Mo9 cuboctahedra that share corners with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, corners with four equivalent Ni(3)Fe2NiMo9 cuboctahedra, corners with four equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with five equivalent Fe(1)Ni3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the third Ni site, Ni(3) is bonded to one Mo(2), one Mo(3), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), two equivalent Fe(1), and one Ni(1) atom to form NiFe2NiMo9 cuboctahedra that share corners with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, corners with four equivalent Fe(1)Ni3Mo9 cuboctahedra, corners with four equivalent Ni(2)FeNi2Mo9 cuboctahedra, corners with five equivalent Ni(1)Ni3Mo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent N(2)Mo6 octahedra,  an edgeedge with one Fe(1)Ni3Mo9 cuboctahedra,  an edgeedge with one Ni(2)FeNi2Mo9 cuboctahedra, edges with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, edges with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, and faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. In the second N site, N(2) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(2)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra,  an edgeedge with one Ni(3)Fe2NiMo9 cuboctahedra,  an edgeedge with one Ni(1)Ni3Mo9 cuboctahedra, edges with two equivalent Fe(1)Ni3Mo9 cuboctahedra, edges with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, and faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNi3(Mo3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.670
_cell_length_b   6.666
_cell_length_c   6.675
_cell_angle_alpha   89.848
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.785
_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
  Fe  Fe0  1  0.321  0.821  0.930  1.0
  Fe  Fe1  1  0.821  0.179  0.070  1.0
  Ni  Ni2  1  0.183  0.318  0.567  1.0
  Ni  Ni3  1  0.683  0.682  0.433  1.0
  Ni  Ni4  1  0.934  0.434  0.315  1.0
  Ni  Ni5  1  0.566  0.934  0.182  1.0
  Ni  Ni6  1  0.434  0.566  0.685  1.0
  Ni  Ni7  1  0.066  0.066  0.818  1.0
  Mo  Mo8  1  0.375  0.950  0.547  1.0
  Mo  Mo9  1  0.875  0.050  0.453  1.0
  Mo  Mo10  1  0.128  0.457  0.949  1.0
  Mo  Mo11  1  0.628  0.543  0.051  1.0
  Mo  Mo12  1  0.798  0.374  0.701  1.0
  Mo  Mo13  1  0.699  0.873  0.796  1.0
  Mo  Mo14  1  0.199  0.127  0.204  1.0
  Mo  Mo15  1  0.298  0.626  0.299  1.0
  Mo  Mo16  1  0.952  0.800  0.122  1.0
  Mo  Mo17  1  0.047  0.701  0.623  1.0
  Mo  Mo18  1  0.452  0.200  0.878  1.0
  Mo  Mo19  1  0.547  0.299  0.377  1.0
  N  N20  1  0.624  0.125  0.625  1.0
  N  N21  1  0.124  0.875  0.375  1.0
  N  N22  1  0.874  0.625  0.874  1.0
  N  N23  1  0.374  0.375  0.126  1.0
[/CIF]
.
The compound described by FeNi3(Mo3N)2 crystallizes in the monoclinic P2_1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and two equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Ni(1), one Ni(3), two equivalent Ni(2), and two equivalent N(2) atoms. In the third Mo site, Mo(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), one N(1), and one N(2) atom. In the fourth Mo site, Mo(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Ni(1), one Ni(2), two equivalent Ni(3), one N(1), and one N(2) atom. In the fifth Mo site, Mo(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(1), one Ni(1), one Ni(2), two equivalent Ni(3), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a bent 150 degrees geometry to one Fe(1), one Ni(3), two equivalent Ni(1), two equivalent Ni(2), one N(1), and one N(2) atom. Fe(1) is bonded to one Mo(1), one Mo(3), one Mo(6), two equivalent Mo(2), two equivalent Mo(4), two equivalent Mo(5), one Ni(2), and two equivalent Ni(3) atoms to form FeNi3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Ni3Mo9 cuboctahedra, corners with four equivalent Ni(3)Fe2NiMo9 cuboctahedra, corners with four equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with five equivalent Ni(2)FeNi2Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with four equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Mo(2), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(3), two equivalent Mo(6), one Ni(3), and two equivalent Ni(2) atoms to form NiNi3Mo9 cuboctahedra that share corners with two equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with four equivalent Fe(1)Ni3Mo9 cuboctahedra, corners with four equivalent Ni(2)FeNi2Mo9 cuboctahedra, corners with five equivalent Ni(3)Fe2NiMo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Ni site, Ni(2) is bonded to one Mo(1), one Mo(4), one Mo(5), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(6), one Fe(1), and two equivalent Ni(1) atoms to form NiFeNi2Mo9 cuboctahedra that share corners with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, corners with four equivalent Ni(3)Fe2NiMo9 cuboctahedra, corners with four equivalent Ni(1)Ni3Mo9 cuboctahedra, corners with five equivalent Fe(1)Ni3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the third Ni site, Ni(3) is bonded to one Mo(2), one Mo(3), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), two equivalent Fe(1), and one Ni(1) atom to form NiFe2NiMo9 cuboctahedra that share corners with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, corners with four equivalent Fe(1)Ni3Mo9 cuboctahedra, corners with four equivalent Ni(2)FeNi2Mo9 cuboctahedra, corners with five equivalent Ni(1)Ni3Mo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with four equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(1)Mo6 octahedra, corners with four equivalent N(2)Mo6 octahedra,  an edgeedge with one Fe(1)Ni3Mo9 cuboctahedra,  an edgeedge with one Ni(2)FeNi2Mo9 cuboctahedra, edges with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, edges with two equivalent Ni(1)Ni3Mo9 cuboctahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, and faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. In the second N site, N(2) is bonded to one Mo(3), one Mo(4), one Mo(5), one Mo(6), and two equivalent Mo(2) atoms to form distorted NMo6 octahedra that share corners with two equivalent N(2)Mo6 octahedra, corners with four equivalent N(1)Mo6 octahedra,  an edgeedge with one Ni(3)Fe2NiMo9 cuboctahedra,  an edgeedge with one Ni(1)Ni3Mo9 cuboctahedra, edges with two equivalent Fe(1)Ni3Mo9 cuboctahedra, edges with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, faces with two equivalent Fe(1)Ni3Mo9 cuboctahedra, faces with two equivalent Ni(3)Fe2NiMo9 cuboctahedra, faces with two equivalent Ni(2)FeNi2Mo9 cuboctahedra, and faces with two equivalent Ni(1)Ni3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeNi3(Mo3N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.670
_cell_length_b   6.666
_cell_length_c   6.675
_cell_angle_alpha   89.848
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   296.785
_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
  Fe  Fe0  1  0.321  0.821  0.930  1.0
  Fe  Fe1  1  0.821  0.179  0.070  1.0
  Ni  Ni2  1  0.183  0.318  0.567  1.0
  Ni  Ni3  1  0.683  0.682  0.433  1.0
  Ni  Ni4  1  0.934  0.434  0.315  1.0
  Ni  Ni5  1  0.566  0.934  0.182  1.0
  Ni  Ni6  1  0.434  0.566  0.685  1.0
  Ni  Ni7  1  0.066  0.066  0.818  1.0
  Mo  Mo8  1  0.375  0.950  0.547  1.0
  Mo  Mo9  1  0.875  0.050  0.453  1.0
  Mo  Mo10  1  0.128  0.457  0.949  1.0
  Mo  Mo11  1  0.628  0.543  0.051  1.0
  Mo  Mo12  1  0.798  0.374  0.701  1.0
  Mo  Mo13  1  0.699  0.873  0.796  1.0
  Mo  Mo14  1  0.199  0.127  0.204  1.0
  Mo  Mo15  1  0.298  0.626  0.299  1.0
  Mo  Mo16  1  0.952  0.800  0.122  1.0
  Mo  Mo17  1  0.047  0.701  0.623  1.0
  Mo  Mo18  1  0.452  0.200  0.878  1.0
  Mo  Mo19  1  0.547  0.299  0.377  1.0
  N  N20  1  0.624  0.125  0.625  1.0
  N  N21  1  0.124  0.875  0.375  1.0
  N  N22  1  0.874  0.625  0.874  1.0
  N  N23  1  0.374  0.375  0.126  1.0
[/CIF]
.