The material structure described by Fe3Cu is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Cu(1) atoms to form FeFe8Cu4 cuboctahedra that share corners with twelve equivalent Fe(1)Fe8Cu4 cuboctahedra, edges with eight equivalent Fe(1)Fe8Cu4 cuboctahedra, edges with eight equivalent Fe(2)Fe8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Fe12 cuboctahedra, faces with four equivalent Fe(2)Fe8Cu4 cuboctahedra, faces with four equivalent Cu(1)Fe12 cuboctahedra, and faces with ten equivalent Fe(1)Fe8Cu4 cuboctahedra. In the second Fe site, Fe(2) is bonded to eight equivalent Fe(1) and four equivalent Cu(1) atoms to form FeFe8Cu4 cuboctahedra that share corners with four equivalent Fe(2)Fe8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Fe8Cu4 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8Cu4 cuboctahedra, faces with four equivalent Fe(2)Fe8Cu4 cuboctahedra, faces with six equivalent Cu(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(1)Fe8Cu4 cuboctahedra. Cu(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form CuFe12 cuboctahedra that share corners with four equivalent Cu(1)Fe12 cuboctahedra, corners with eight equivalent Fe(2)Fe8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8Cu4 cuboctahedra, faces with four equivalent Cu(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Fe8Cu4 cuboctahedra, and faces with eight equivalent Fe(1)Fe8Cu4 cuboctahedra. is represented by the CIF card [CIF]
data_Fe3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.422
_cell_length_b   4.422
_cell_length_c   4.422
_cell_angle_alpha   131.677
_cell_angle_beta   131.677
_cell_angle_gamma   70.739
_symmetry_Int_Tables_number   1
_cell_volume   47.259
_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  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Fe3Cu is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Cu(1) atoms to form FeFe8Cu4 cuboctahedra that share corners with twelve equivalent Fe(1)Fe8Cu4 cuboctahedra, edges with eight equivalent Fe(1)Fe8Cu4 cuboctahedra, edges with eight equivalent Fe(2)Fe8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Fe12 cuboctahedra, faces with four equivalent Fe(2)Fe8Cu4 cuboctahedra, faces with four equivalent Cu(1)Fe12 cuboctahedra, and faces with ten equivalent Fe(1)Fe8Cu4 cuboctahedra. In the second Fe site, Fe(2) is bonded to eight equivalent Fe(1) and four equivalent Cu(1) atoms to form FeFe8Cu4 cuboctahedra that share corners with four equivalent Fe(2)Fe8Cu4 cuboctahedra, corners with eight equivalent Cu(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Fe8Cu4 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8Cu4 cuboctahedra, faces with four equivalent Fe(2)Fe8Cu4 cuboctahedra, faces with six equivalent Cu(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(1)Fe8Cu4 cuboctahedra. Cu(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form CuFe12 cuboctahedra that share corners with four equivalent Cu(1)Fe12 cuboctahedra, corners with eight equivalent Fe(2)Fe8Cu4 cuboctahedra, edges with eight equivalent Cu(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Fe8Cu4 cuboctahedra, faces with four equivalent Cu(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Fe8Cu4 cuboctahedra, and faces with eight equivalent Fe(1)Fe8Cu4 cuboctahedra. is represented by the CIF card [CIF]
data_Fe3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.422
_cell_length_b   4.422
_cell_length_c   4.422
_cell_angle_alpha   131.677
_cell_angle_beta   131.677
_cell_angle_gamma   70.739
_symmetry_Int_Tables_number   1
_cell_volume   47.259
_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  0.750  0.250  0.500  1.0
  Fe  Fe1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
[/CIF]
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