The compound described by Mn3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded to one N(3), one N(4), and two equivalent N(5) atoms to form MnN4 trigonal pyramids that share corners with two equivalent Fe(2)N4 tetrahedra and  an edgeedge with one Mn(2)N4 trigonal pyramid. In the third Mn site, Mn(3) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), one N(3), and one N(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted FeN4 tetrahedra that share corners with two equivalent Mn(2)N4 trigonal pyramids and  an edgeedge with one Fe(2)N4 tetrahedra. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the second N site, N(2) is bonded to one Mn(3), two equivalent Mn(1), one Fe(2), and one Fe(3) atom to form distorted NMn3Fe2 trigonal bipyramids that share corners with two equivalent N(5)Mn3Fe2 trigonal bipyramids, corners with three equivalent N(4)Mn2Fe3 trigonal bipyramids,  an edgeedge with one N(4)Mn2Fe3 trigonal bipyramid, and  an edgeedge with one N(2)Mn3Fe2 trigonal bipyramid. In the third N site, N(3) is bonded in a see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Fe(1) atom. In the fourth N site, N(4) is bonded to one Mn(1), one Mn(2), one Fe(3), and two equivalent Fe(2) atoms to form NMn2Fe3 trigonal bipyramids that share  a cornercorner with one N(5)Mn3Fe2 trigonal bipyramid, corners with three equivalent N(2)Mn3Fe2 trigonal bipyramids,  an edgeedge with one N(4)Mn2Fe3 trigonal bipyramid,  an edgeedge with one N(2)Mn3Fe2 trigonal bipyramid, and  an edgeedge with one N(5)Mn3Fe2 trigonal bipyramid. In the fifth N site, N(5) is bonded to one Mn(3), two equivalent Mn(2), one Fe(1), and one Fe(3) atom to form NMn3Fe2 trigonal bipyramids that share  a cornercorner with one N(4)Mn2Fe3 trigonal bipyramid, corners with two equivalent N(2)Mn3Fe2 trigonal bipyramids,  an edgeedge with one N(4)Mn2Fe3 trigonal bipyramid, and  an edgeedge with one N(5)Mn3Fe2 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.945
_cell_length_c   7.543
_cell_angle_alpha   112.357
_cell_angle_beta   101.074
_cell_angle_gamma   99.174
_symmetry_Int_Tables_number   1
_cell_volume   214.966
_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
  Mn  Mn0  1  0.826  0.413  0.600  1.0
  Mn  Mn1  1  0.174  0.587  0.400  1.0
  Mn  Mn2  1  0.583  0.877  0.856  1.0
  Mn  Mn3  1  0.417  0.123  0.144  1.0
  Mn  Mn4  1  0.712  0.553  0.211  1.0
  Mn  Mn5  1  0.288  0.447  0.789  1.0
  Fe  Fe6  1  0.031  0.272  0.018  1.0
  Fe  Fe7  1  0.969  0.728  0.982  1.0
  Fe  Fe8  1  0.717  0.945  0.542  1.0
  Fe  Fe9  1  0.283  0.055  0.458  1.0
  Fe  Fe10  1  0.127  0.918  0.727  1.0
  Fe  Fe11  1  0.873  0.082  0.273  1.0
  N  N12  1  0.994  0.197  0.755  1.0
  N  N13  1  0.006  0.803  0.245  1.0
  N  N14  1  0.853  0.662  0.500  1.0
  N  N15  1  0.147  0.338  0.500  1.0
  N  N16  1  0.651  0.558  0.799  1.0
  N  N17  1  0.349  0.442  0.201  1.0
  N  N18  1  0.412  0.877  0.609  1.0
  N  N19  1  0.588  0.123  0.391  1.0
  N  N20  1  0.272  0.796  0.921  1.0
  N  N21  1  0.728  0.204  0.079  1.0
[/CIF]
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The compound described by Mn3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded to one N(3), one N(4), and two equivalent N(5) atoms to form MnN4 trigonal pyramids that share corners with two equivalent Fe(2)N4 tetrahedra and  an edgeedge with one Mn(2)N4 trigonal pyramid. In the third Mn site, Mn(3) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), one N(3), and one N(5) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form distorted FeN4 tetrahedra that share corners with two equivalent Mn(2)N4 trigonal pyramids and  an edgeedge with one Fe(2)N4 tetrahedra. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Mn(1), one Mn(3), one Fe(1), one Fe(2), and one Fe(3) atom. In the second N site, N(2) is bonded to one Mn(3), two equivalent Mn(1), one Fe(2), and one Fe(3) atom to form distorted NMn3Fe2 trigonal bipyramids that share corners with two equivalent N(5)Mn3Fe2 trigonal bipyramids, corners with three equivalent N(4)Mn2Fe3 trigonal bipyramids,  an edgeedge with one N(4)Mn2Fe3 trigonal bipyramid, and  an edgeedge with one N(2)Mn3Fe2 trigonal bipyramid. In the third N site, N(3) is bonded in a see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one Fe(1) atom. In the fourth N site, N(4) is bonded to one Mn(1), one Mn(2), one Fe(3), and two equivalent Fe(2) atoms to form NMn2Fe3 trigonal bipyramids that share  a cornercorner with one N(5)Mn3Fe2 trigonal bipyramid, corners with three equivalent N(2)Mn3Fe2 trigonal bipyramids,  an edgeedge with one N(4)Mn2Fe3 trigonal bipyramid,  an edgeedge with one N(2)Mn3Fe2 trigonal bipyramid, and  an edgeedge with one N(5)Mn3Fe2 trigonal bipyramid. In the fifth N site, N(5) is bonded to one Mn(3), two equivalent Mn(2), one Fe(1), and one Fe(3) atom to form NMn3Fe2 trigonal bipyramids that share  a cornercorner with one N(4)Mn2Fe3 trigonal bipyramid, corners with two equivalent N(2)Mn3Fe2 trigonal bipyramids,  an edgeedge with one N(4)Mn2Fe3 trigonal bipyramid, and  an edgeedge with one N(5)Mn3Fe2 trigonal bipyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Fe3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.945
_cell_length_c   7.543
_cell_angle_alpha   112.357
_cell_angle_beta   101.074
_cell_angle_gamma   99.174
_symmetry_Int_Tables_number   1
_cell_volume   214.966
_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
  Mn  Mn0  1  0.826  0.413  0.600  1.0
  Mn  Mn1  1  0.174  0.587  0.400  1.0
  Mn  Mn2  1  0.583  0.877  0.856  1.0
  Mn  Mn3  1  0.417  0.123  0.144  1.0
  Mn  Mn4  1  0.712  0.553  0.211  1.0
  Mn  Mn5  1  0.288  0.447  0.789  1.0
  Fe  Fe6  1  0.031  0.272  0.018  1.0
  Fe  Fe7  1  0.969  0.728  0.982  1.0
  Fe  Fe8  1  0.717  0.945  0.542  1.0
  Fe  Fe9  1  0.283  0.055  0.458  1.0
  Fe  Fe10  1  0.127  0.918  0.727  1.0
  Fe  Fe11  1  0.873  0.082  0.273  1.0
  N  N12  1  0.994  0.197  0.755  1.0
  N  N13  1  0.006  0.803  0.245  1.0
  N  N14  1  0.853  0.662  0.500  1.0
  N  N15  1  0.147  0.338  0.500  1.0
  N  N16  1  0.651  0.558  0.799  1.0
  N  N17  1  0.349  0.442  0.201  1.0
  N  N18  1  0.412  0.877  0.609  1.0
  N  N19  1  0.588  0.123  0.391  1.0
  N  N20  1  0.272  0.796  0.921  1.0
  N  N21  1  0.728  0.204  0.079  1.0
[/CIF]
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