The structure described by Mn3Fe crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted MnMn10Fe2 cuboctahedra that share corners with four equivalent Mn(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with six equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Fe(1) atoms to form MnMn8Fe4 cuboctahedra that share corners with twelve equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with eight equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with ten equivalent Mn(2)Mn8Fe4 cuboctahedra. Fe(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted FeMn10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with six equivalent Mn(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. is represented by the CIF card [CIF]
data_Mn3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   2.693
_cell_length_c   3.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   53.508
_cell_formula_units_Z   1
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  0.500  0.000  0.000  1.0
  Mn  Mn1  1  0.754  0.500  0.500  1.0
  Mn  Mn2  1  0.246  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Mn3Fe crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted MnMn10Fe2 cuboctahedra that share corners with four equivalent Mn(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with six equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Fe(1) atoms to form MnMn8Fe4 cuboctahedra that share corners with twelve equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with eight equivalent Mn(2)Mn8Fe4 cuboctahedra, edges with eight equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with four equivalent Mn(1)Mn10Fe2 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, and faces with ten equivalent Mn(2)Mn8Fe4 cuboctahedra. Fe(1) is bonded to two equivalent Mn(1), eight equivalent Mn(2), and two equivalent Fe(1) atoms to form distorted FeMn10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mn10Fe2 cuboctahedra, corners with eight equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Mn(1)Mn10Fe2 cuboctahedra, edges with four equivalent Fe(1)Mn10Fe2 cuboctahedra, edges with sixteen equivalent Mn(2)Mn8Fe4 cuboctahedra, faces with four equivalent Fe(1)Mn10Fe2 cuboctahedra, faces with six equivalent Mn(1)Mn10Fe2 cuboctahedra, and faces with eight equivalent Mn(2)Mn8Fe4 cuboctahedra. is represented by the CIF card [CIF]
data_Mn3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.277
_cell_length_b   2.693
_cell_length_c   3.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   53.508
_cell_formula_units_Z   1
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  0.500  0.000  0.000  1.0
  Mn  Mn1  1  0.754  0.500  0.500  1.0
  Mn  Mn2  1  0.246  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
[/CIF]
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