The structure described by Mn7Fe3 crystallizes in the monoclinic P2_1 space group. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to one Mn(3), one Mn(5), one Mn(7), two equivalent Mn(4), two equivalent Mn(6), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to one Mn(4), one Mn(6), two equivalent Mn(3), two equivalent Mn(5), two equivalent Mn(7), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. In the third Mn site, Mn(3) is bonded in a 12-coordinate geometry to one Mn(1), one Mn(5), one Mn(7), two equivalent Mn(2), two equivalent Mn(6), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 12-coordinate geometry to one Mn(2), one Mn(6), two equivalent Mn(1), two equivalent Mn(5), two equivalent Mn(7), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the fifth Mn site, Mn(5) is bonded in a 12-coordinate geometry to one Mn(1), one Mn(3), two equivalent Mn(2), two equivalent Mn(4), two equivalent Mn(7), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the sixth Mn site, Mn(6) is bonded in a 12-coordinate geometry to one Mn(2), one Mn(4), one Mn(7), two equivalent Mn(1), two equivalent Mn(3), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), one Mn(6), two equivalent Mn(2), two equivalent Mn(4), two equivalent Mn(5), one Fe(2), and two equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mn(2), one Mn(4), one Mn(5), two equivalent Mn(1), two equivalent Mn(3), two equivalent Mn(6), one Fe(3), and two equivalent Fe(2) atoms to form distorted FeMn9Fe3 cuboctahedra that share corners with two equivalent Fe(1)Mn9Fe3 cuboctahedra, corners with four equivalent Fe(2)Mn10Fe2 cuboctahedra, corners with five equivalent Fe(3)Mn11Fe cuboctahedra, faces with two equivalent Fe(2)Mn10Fe2 cuboctahedra, faces with two equivalent Fe(3)Mn11Fe cuboctahedra, and faces with two equivalent Fe(1)Mn9Fe3 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Mn(1), one Mn(4), one Mn(5), one Mn(7), two equivalent Mn(2), two equivalent Mn(3), two equivalent Mn(6), and two equivalent Fe(1) atoms to form distorted FeMn10Fe2 cuboctahedra that share corners with two equivalent Fe(2)Mn10Fe2 cuboctahedra, corners with four equivalent Fe(3)Mn11Fe cuboctahedra, corners with four equivalent Fe(1)Mn9Fe3 cuboctahedra, faces with two equivalent Fe(2)Mn10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mn9Fe3 cuboctahedra, and faces with four equivalent Fe(3)Mn11Fe cuboctahedra. In the third Fe site, Fe(3) is bonded to one Mn(2), one Mn(3), one Mn(6), two equivalent Mn(1), two equivalent Mn(4), two equivalent Mn(5), two equivalent Mn(7), and one Fe(1) atom to form distorted FeMn11Fe cuboctahedra that share corners with two equivalent Fe(3)Mn11Fe cuboctahedra, corners with four equivalent Fe(2)Mn10Fe2 cuboctahedra, corners with five equivalent Fe(1)Mn9Fe3 cuboctahedra, faces with two equivalent Fe(3)Mn11Fe cuboctahedra, faces with two equivalent Fe(1)Mn9Fe3 cuboctahedra, and faces with four equivalent Fe(2)Mn10Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn7Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.069
_cell_length_b   6.049
_cell_length_c   6.050
_cell_angle_alpha   89.812
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.089
_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  0.375  0.950  0.549  1.0
  Mn  Mn1  1  0.875  0.050  0.451  1.0
  Mn  Mn2  1  0.126  0.449  0.948  1.0
  Mn  Mn3  1  0.626  0.551  0.052  1.0
  Mn  Mn4  1  0.802  0.374  0.699  1.0
  Mn  Mn5  1  0.700  0.874  0.797  1.0
  Mn  Mn6  1  0.200  0.126  0.203  1.0
  Mn  Mn7  1  0.302  0.626  0.301  1.0
  Mn  Mn8  1  0.948  0.798  0.127  1.0
  Mn  Mn9  1  0.051  0.699  0.622  1.0
  Mn  Mn10  1  0.448  0.202  0.873  1.0
  Mn  Mn11  1  0.551  0.301  0.378  1.0
  Mn  Mn12  1  0.309  0.806  0.942  1.0
  Mn  Mn13  1  0.809  0.194  0.058  1.0
  Fe  Fe14  1  0.191  0.306  0.559  1.0
  Fe  Fe15  1  0.691  0.694  0.441  1.0
  Fe  Fe16  1  0.940  0.441  0.304  1.0
  Fe  Fe17  1  0.559  0.943  0.191  1.0
  Fe  Fe18  1  0.440  0.559  0.696  1.0
  Fe  Fe19  1  0.059  0.057  0.809  1.0
[/CIF]
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The structure described by Mn7Fe3 crystallizes in the monoclinic P2_1 space group. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to one Mn(3), one Mn(5), one Mn(7), two equivalent Mn(4), two equivalent Mn(6), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to one Mn(4), one Mn(6), two equivalent Mn(3), two equivalent Mn(5), two equivalent Mn(7), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms. In the third Mn site, Mn(3) is bonded in a 12-coordinate geometry to one Mn(1), one Mn(5), one Mn(7), two equivalent Mn(2), two equivalent Mn(6), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the fourth Mn site, Mn(4) is bonded in a 12-coordinate geometry to one Mn(2), one Mn(6), two equivalent Mn(1), two equivalent Mn(5), two equivalent Mn(7), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the fifth Mn site, Mn(5) is bonded in a 12-coordinate geometry to one Mn(1), one Mn(3), two equivalent Mn(2), two equivalent Mn(4), two equivalent Mn(7), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms. In the sixth Mn site, Mn(6) is bonded in a 12-coordinate geometry to one Mn(2), one Mn(4), one Mn(7), two equivalent Mn(1), two equivalent Mn(3), one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the seventh Mn site, Mn(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), one Mn(6), two equivalent Mn(2), two equivalent Mn(4), two equivalent Mn(5), one Fe(2), and two equivalent Fe(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Mn(2), one Mn(4), one Mn(5), two equivalent Mn(1), two equivalent Mn(3), two equivalent Mn(6), one Fe(3), and two equivalent Fe(2) atoms to form distorted FeMn9Fe3 cuboctahedra that share corners with two equivalent Fe(1)Mn9Fe3 cuboctahedra, corners with four equivalent Fe(2)Mn10Fe2 cuboctahedra, corners with five equivalent Fe(3)Mn11Fe cuboctahedra, faces with two equivalent Fe(2)Mn10Fe2 cuboctahedra, faces with two equivalent Fe(3)Mn11Fe cuboctahedra, and faces with two equivalent Fe(1)Mn9Fe3 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Mn(1), one Mn(4), one Mn(5), one Mn(7), two equivalent Mn(2), two equivalent Mn(3), two equivalent Mn(6), and two equivalent Fe(1) atoms to form distorted FeMn10Fe2 cuboctahedra that share corners with two equivalent Fe(2)Mn10Fe2 cuboctahedra, corners with four equivalent Fe(3)Mn11Fe cuboctahedra, corners with four equivalent Fe(1)Mn9Fe3 cuboctahedra, faces with two equivalent Fe(2)Mn10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mn9Fe3 cuboctahedra, and faces with four equivalent Fe(3)Mn11Fe cuboctahedra. In the third Fe site, Fe(3) is bonded to one Mn(2), one Mn(3), one Mn(6), two equivalent Mn(1), two equivalent Mn(4), two equivalent Mn(5), two equivalent Mn(7), and one Fe(1) atom to form distorted FeMn11Fe cuboctahedra that share corners with two equivalent Fe(3)Mn11Fe cuboctahedra, corners with four equivalent Fe(2)Mn10Fe2 cuboctahedra, corners with five equivalent Fe(1)Mn9Fe3 cuboctahedra, faces with two equivalent Fe(3)Mn11Fe cuboctahedra, faces with two equivalent Fe(1)Mn9Fe3 cuboctahedra, and faces with four equivalent Fe(2)Mn10Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn7Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.069
_cell_length_b   6.049
_cell_length_c   6.050
_cell_angle_alpha   89.812
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.089
_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  0.375  0.950  0.549  1.0
  Mn  Mn1  1  0.875  0.050  0.451  1.0
  Mn  Mn2  1  0.126  0.449  0.948  1.0
  Mn  Mn3  1  0.626  0.551  0.052  1.0
  Mn  Mn4  1  0.802  0.374  0.699  1.0
  Mn  Mn5  1  0.700  0.874  0.797  1.0
  Mn  Mn6  1  0.200  0.126  0.203  1.0
  Mn  Mn7  1  0.302  0.626  0.301  1.0
  Mn  Mn8  1  0.948  0.798  0.127  1.0
  Mn  Mn9  1  0.051  0.699  0.622  1.0
  Mn  Mn10  1  0.448  0.202  0.873  1.0
  Mn  Mn11  1  0.551  0.301  0.378  1.0
  Mn  Mn12  1  0.309  0.806  0.942  1.0
  Mn  Mn13  1  0.809  0.194  0.058  1.0
  Fe  Fe14  1  0.191  0.306  0.559  1.0
  Fe  Fe15  1  0.691  0.694  0.441  1.0
  Fe  Fe16  1  0.940  0.441  0.304  1.0
  Fe  Fe17  1  0.559  0.943  0.191  1.0
  Fe  Fe18  1  0.440  0.559  0.696  1.0
  Fe  Fe19  1  0.059  0.057  0.809  1.0
[/CIF]
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