The material structure described by MoFe4 is alpha Samarium-derived structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Mo(1) and eight equivalent Fe(1) atoms to form MoFe8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Fe8Mo4 cuboctahedra, corners with eight equivalent Fe(2)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8Mo4 cuboctahedra, faces with two equivalent Fe(2)Fe12 cuboctahedra, faces with eight equivalent Mo(1)Fe8Mo4 cuboctahedra, and faces with eight equivalent Fe(1)Fe8Mo4 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Mo(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeFe8Mo4 cuboctahedra that share corners with four equivalent Fe(2)Fe12 cuboctahedra, corners with eight equivalent Fe(1)Fe8Mo4 cuboctahedra, edges with four equivalent Fe(1)Fe8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Fe8Mo4 cuboctahedra, edges with twelve equivalent Fe(2)Fe12 cuboctahedra, faces with four equivalent Mo(1)Fe8Mo4 cuboctahedra, faces with five equivalent Fe(2)Fe12 cuboctahedra, and faces with nine equivalent Fe(1)Fe8Mo4 cuboctahedra. In the second Fe site, Fe(2) is bonded to four equivalent Fe(1) and eight equivalent Fe(2) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Mo(1)Fe8Mo4 cuboctahedra, corners with four equivalent Fe(2)Fe12 cuboctahedra, corners with four equivalent Fe(1)Fe8Mo4 cuboctahedra, edges with four equivalent Mo(1)Fe8Mo4 cuboctahedra, edges with eight equivalent Fe(2)Fe12 cuboctahedra, edges with twelve equivalent Fe(1)Fe8Mo4 cuboctahedra,  a faceface with one Mo(1)Fe8Mo4 cuboctahedra, faces with five equivalent Fe(1)Fe8Mo4 cuboctahedra, and faces with twelve equivalent Fe(2)Fe12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.397
_cell_length_b   9.397
_cell_length_c   9.397
_cell_angle_alpha   164.050
_cell_angle_beta   164.050
_cell_angle_gamma   22.631
_symmetry_Int_Tables_number   1
_cell_volume   62.641
_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
  Fe  Fe0  1  0.388  0.388  0.000  1.0
  Fe  Fe1  1  0.794  0.794  0.000  1.0
  Fe  Fe2  1  0.206  0.206  0.000  1.0
  Fe  Fe3  1  0.612  0.612  0.000  1.0
  Mo  Mo4  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by MoFe4 is alpha Samarium-derived structured and crystallizes in the tetragonal I4/mmm space group. Mo(1) is bonded to four equivalent Mo(1) and eight equivalent Fe(1) atoms to form MoFe8Mo4 cuboctahedra that share corners with four equivalent Mo(1)Fe8Mo4 cuboctahedra, corners with eight equivalent Fe(2)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8Mo4 cuboctahedra, faces with two equivalent Fe(2)Fe12 cuboctahedra, faces with eight equivalent Mo(1)Fe8Mo4 cuboctahedra, and faces with eight equivalent Fe(1)Fe8Mo4 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Mo(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form FeFe8Mo4 cuboctahedra that share corners with four equivalent Fe(2)Fe12 cuboctahedra, corners with eight equivalent Fe(1)Fe8Mo4 cuboctahedra, edges with four equivalent Fe(1)Fe8Mo4 cuboctahedra, edges with eight equivalent Mo(1)Fe8Mo4 cuboctahedra, edges with twelve equivalent Fe(2)Fe12 cuboctahedra, faces with four equivalent Mo(1)Fe8Mo4 cuboctahedra, faces with five equivalent Fe(2)Fe12 cuboctahedra, and faces with nine equivalent Fe(1)Fe8Mo4 cuboctahedra. In the second Fe site, Fe(2) is bonded to four equivalent Fe(1) and eight equivalent Fe(2) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Mo(1)Fe8Mo4 cuboctahedra, corners with four equivalent Fe(2)Fe12 cuboctahedra, corners with four equivalent Fe(1)Fe8Mo4 cuboctahedra, edges with four equivalent Mo(1)Fe8Mo4 cuboctahedra, edges with eight equivalent Fe(2)Fe12 cuboctahedra, edges with twelve equivalent Fe(1)Fe8Mo4 cuboctahedra,  a faceface with one Mo(1)Fe8Mo4 cuboctahedra, faces with five equivalent Fe(1)Fe8Mo4 cuboctahedra, and faces with twelve equivalent Fe(2)Fe12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.397
_cell_length_b   9.397
_cell_length_c   9.397
_cell_angle_alpha   164.050
_cell_angle_beta   164.050
_cell_angle_gamma   22.631
_symmetry_Int_Tables_number   1
_cell_volume   62.641
_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
  Fe  Fe0  1  0.388  0.388  0.000  1.0
  Fe  Fe1  1  0.794  0.794  0.000  1.0
  Fe  Fe2  1  0.206  0.206  0.000  1.0
  Fe  Fe3  1  0.612  0.612  0.000  1.0
  Mo  Mo4  1  0.000  0.000  0.000  1.0
[/CIF]
.