The crystal structure described by MnFe3 crystallizes in the hexagonal P-6m2 space group. Mn(1) is bonded to six equivalent Mn(1) and six equivalent Fe(2) atoms to form distorted MnMn6Fe6 cuboctahedra that share corners with six equivalent Mn(1)Mn6Fe6 cuboctahedra, corners with twelve equivalent Fe(1)Fe12 cuboctahedra, edges with six equivalent Mn(1)Mn6Fe6 cuboctahedra, edges with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with six equivalent Mn(1)Mn6Fe6 cuboctahedra, and faces with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Fe(1) and six equivalent Fe(2) atoms to form FeFe12 cuboctahedra that share corners with six equivalent Fe(1)Fe12 cuboctahedra, corners with twelve equivalent Mn(1)Mn6Fe6 cuboctahedra, edges with six equivalent Fe(1)Fe12 cuboctahedra, edges with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra, faces with two equivalent Mn(1)Mn6Fe6 cuboctahedra, faces with six equivalent Fe(1)Fe12 cuboctahedra, and faces with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Mn(1), three equivalent Fe(1), and six equivalent Fe(2) atoms to form distorted FeMn3Fe9 cuboctahedra that share corners with eighteen equivalent Fe(2)Mn3Fe9 cuboctahedra, edges with six equivalent Mn(1)Mn6Fe6 cuboctahedra, edges with six equivalent Fe(1)Fe12 cuboctahedra, edges with six equivalent Fe(2)Mn3Fe9 cuboctahedra, faces with six equivalent Mn(1)Mn6Fe6 cuboctahedra, faces with six equivalent Fe(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(2)Mn3Fe9 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.470
_cell_length_b   2.470
_cell_length_c   7.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   41.361
_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  0.667  0.333  0.000  1.0
  Fe  Fe1  1  0.667  0.333  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.251  1.0
  Fe  Fe3  1  0.333  0.667  0.749  1.0
[/CIF]
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The crystal structure described by MnFe3 crystallizes in the hexagonal P-6m2 space group. Mn(1) is bonded to six equivalent Mn(1) and six equivalent Fe(2) atoms to form distorted MnMn6Fe6 cuboctahedra that share corners with six equivalent Mn(1)Mn6Fe6 cuboctahedra, corners with twelve equivalent Fe(1)Fe12 cuboctahedra, edges with six equivalent Mn(1)Mn6Fe6 cuboctahedra, edges with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with six equivalent Mn(1)Mn6Fe6 cuboctahedra, and faces with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Fe(1) and six equivalent Fe(2) atoms to form FeFe12 cuboctahedra that share corners with six equivalent Fe(1)Fe12 cuboctahedra, corners with twelve equivalent Mn(1)Mn6Fe6 cuboctahedra, edges with six equivalent Fe(1)Fe12 cuboctahedra, edges with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra, faces with two equivalent Mn(1)Mn6Fe6 cuboctahedra, faces with six equivalent Fe(1)Fe12 cuboctahedra, and faces with twelve equivalent Fe(2)Mn3Fe9 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Mn(1), three equivalent Fe(1), and six equivalent Fe(2) atoms to form distorted FeMn3Fe9 cuboctahedra that share corners with eighteen equivalent Fe(2)Mn3Fe9 cuboctahedra, edges with six equivalent Mn(1)Mn6Fe6 cuboctahedra, edges with six equivalent Fe(1)Fe12 cuboctahedra, edges with six equivalent Fe(2)Mn3Fe9 cuboctahedra, faces with six equivalent Mn(1)Mn6Fe6 cuboctahedra, faces with six equivalent Fe(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(2)Mn3Fe9 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.470
_cell_length_b   2.470
_cell_length_c   7.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   41.361
_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  0.667  0.333  0.000  1.0
  Fe  Fe1  1  0.667  0.333  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.251  1.0
  Fe  Fe3  1  0.333  0.667  0.749  1.0
[/CIF]
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