The material described by Mo6Fe3RhN2 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(2), two equivalent Fe(1), two equivalent Fe(3), one Rh(1), and two equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Rh(1), 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(3), two equivalent Fe(1), two equivalent Fe(2), one Rh(1), 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 one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Rh(1), 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 one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Rh(1), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Rh(1), one N(1), and one N(2) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 Fe(3), and two equivalent Fe(2) atoms to form FeFe3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Rh cuboctahedra, corners with four equivalent Rh(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(3)FeMo9Rh2 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with four equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Fe site, Fe(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), two equivalent Fe(1), and one Rh(1) atom to form distorted FeFe2Mo9Rh cuboctahedra that share corners with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(3)FeMo9Rh2 cuboctahedra, corners with five equivalent Rh(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the third Fe site, Fe(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), one Fe(1), and two equivalent Rh(1) atoms to form distorted FeFeMo9Rh2 cuboctahedra that share corners with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Rh cuboctahedra, corners with four equivalent Rh(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. Rh(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 Fe(2), and two equivalent Fe(3) atoms to form distorted RhFe3Mo9 cuboctahedra that share corners with two equivalent Rh(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(3)FeMo9Rh2 cuboctahedra, corners with five equivalent Fe(2)Fe2Mo9Rh cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(1)Fe3Mo9 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(2)Fe2Mo9Rh cuboctahedra,  an edgeedge with one Rh(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, and faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-26°. 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 Fe(1)Fe3Mo9 cuboctahedra,  an edgeedge with one Fe(3)FeMo9Rh2 cuboctahedra, edges with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, edges with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, and faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-26°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3Mo6RhN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.691
_cell_length_b   6.675
_cell_length_c   6.700
_cell_angle_alpha   89.763
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.283
_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  0.820  0.679  0.569  1.0
  Fe  Fe1  1  0.320  0.321  0.431  1.0
  Fe  Fe2  1  0.069  0.564  0.329  1.0
  Fe  Fe3  1  0.430  0.076  0.194  1.0
  Fe  Fe4  1  0.569  0.436  0.671  1.0
  Fe  Fe5  1  0.930  0.924  0.806  1.0
  Mo  Mo6  1  0.624  0.047  0.545  1.0
  Mo  Mo7  1  0.124  0.953  0.455  1.0
  Mo  Mo8  1  0.876  0.552  0.953  1.0
  Mo  Mo9  1  0.376  0.448  0.047  1.0
  Mo  Mo10  1  0.204  0.620  0.698  1.0
  Mo  Mo11  1  0.295  0.128  0.795  1.0
  Mo  Mo12  1  0.795  0.872  0.205  1.0
  Mo  Mo13  1  0.704  0.380  0.302  1.0
  Mo  Mo14  1  0.050  0.208  0.130  1.0
  Mo  Mo15  1  0.951  0.299  0.623  1.0
  Mo  Mo16  1  0.550  0.792  0.870  1.0
  Mo  Mo17  1  0.451  0.701  0.377  1.0
  Rh  Rh18  1  0.684  0.184  0.933  1.0
  Rh  Rh19  1  0.184  0.816  0.067  1.0
  N  N20  1  0.374  0.874  0.627  1.0
  N  N21  1  0.874  0.126  0.373  1.0
  N  N22  1  0.123  0.376  0.877  1.0
  N  N23  1  0.623  0.624  0.123  1.0
[/CIF]
.
The material described by Mo6Fe3RhN2 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(2), two equivalent Fe(1), two equivalent Fe(3), one Rh(1), and two equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Rh(1), 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(3), two equivalent Fe(1), two equivalent Fe(2), one Rh(1), 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 one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Rh(1), 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 one Fe(1), one Fe(2), two equivalent Fe(3), two equivalent Rh(1), one N(1), and one N(2) atom. In the sixth Mo site, Mo(6) is bonded in a distorted bent 150 degrees geometry to one Fe(3), two equivalent Fe(1), two equivalent Fe(2), one Rh(1), one N(1), and one N(2) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 Fe(3), and two equivalent Fe(2) atoms to form FeFe3Mo9 cuboctahedra that share corners with two equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Rh cuboctahedra, corners with four equivalent Rh(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(3)FeMo9Rh2 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with four equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the second Fe site, Fe(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), two equivalent Fe(1), and one Rh(1) atom to form distorted FeFe2Mo9Rh cuboctahedra that share corners with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(3)FeMo9Rh2 cuboctahedra, corners with five equivalent Rh(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. In the third Fe site, Fe(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), one Fe(1), and two equivalent Rh(1) atoms to form distorted FeFeMo9Rh2 cuboctahedra that share corners with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, corners with four equivalent Fe(2)Fe2Mo9Rh cuboctahedra, corners with four equivalent Rh(1)Fe3Mo9 cuboctahedra, corners with five equivalent Fe(1)Fe3Mo9 cuboctahedra,  an edgeedge with one N(2)Mo6 octahedra, edges with two equivalent N(1)Mo6 octahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent N(1)Mo6 octahedra, and faces with two equivalent N(2)Mo6 octahedra. Rh(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 Fe(2), and two equivalent Fe(3) atoms to form distorted RhFe3Mo9 cuboctahedra that share corners with two equivalent Rh(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(1)Fe3Mo9 cuboctahedra, corners with four equivalent Fe(3)FeMo9Rh2 cuboctahedra, corners with five equivalent Fe(2)Fe2Mo9Rh cuboctahedra,  an edgeedge with one N(1)Mo6 octahedra, edges with two equivalent N(2)Mo6 octahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with four equivalent Fe(1)Fe3Mo9 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(2)Fe2Mo9Rh cuboctahedra,  an edgeedge with one Rh(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(1)Fe3Mo9 cuboctahedra, edges with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, and faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-26°. 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 Fe(1)Fe3Mo9 cuboctahedra,  an edgeedge with one Fe(3)FeMo9Rh2 cuboctahedra, edges with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, edges with two equivalent Rh(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(2)Fe2Mo9Rh cuboctahedra, faces with two equivalent Fe(1)Fe3Mo9 cuboctahedra, faces with two equivalent Fe(3)FeMo9Rh2 cuboctahedra, and faces with two equivalent Rh(1)Fe3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles range from 24-26°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3Mo6RhN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.691
_cell_length_b   6.675
_cell_length_c   6.700
_cell_angle_alpha   89.763
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.283
_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  0.820  0.679  0.569  1.0
  Fe  Fe1  1  0.320  0.321  0.431  1.0
  Fe  Fe2  1  0.069  0.564  0.329  1.0
  Fe  Fe3  1  0.430  0.076  0.194  1.0
  Fe  Fe4  1  0.569  0.436  0.671  1.0
  Fe  Fe5  1  0.930  0.924  0.806  1.0
  Mo  Mo6  1  0.624  0.047  0.545  1.0
  Mo  Mo7  1  0.124  0.953  0.455  1.0
  Mo  Mo8  1  0.876  0.552  0.953  1.0
  Mo  Mo9  1  0.376  0.448  0.047  1.0
  Mo  Mo10  1  0.204  0.620  0.698  1.0
  Mo  Mo11  1  0.295  0.128  0.795  1.0
  Mo  Mo12  1  0.795  0.872  0.205  1.0
  Mo  Mo13  1  0.704  0.380  0.302  1.0
  Mo  Mo14  1  0.050  0.208  0.130  1.0
  Mo  Mo15  1  0.951  0.299  0.623  1.0
  Mo  Mo16  1  0.550  0.792  0.870  1.0
  Mo  Mo17  1  0.451  0.701  0.377  1.0
  Rh  Rh18  1  0.684  0.184  0.933  1.0
  Rh  Rh19  1  0.184  0.816  0.067  1.0
  N  N20  1  0.374  0.874  0.627  1.0
  N  N21  1  0.874  0.126  0.373  1.0
  N  N22  1  0.123  0.376  0.877  1.0
  N  N23  1  0.623  0.624  0.123  1.0
[/CIF]
.