data_Fe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu
_chemical_formula_sum   'Fe8 Cu4'
_cell_volume   142.04
_cell_formula_units_Z   4
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  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.0  0.0  0.74  1.0
  Fe  Fe6  1  0.0  0.39  0.61  1.0
  Fe  Fe7  1  0.86  0.36  0.61  1.0
  Fe  Fe8  1  0.21  0.7  0.87  1.0
  Fe  Fe9  1  0.14  0.36  0.61  1.0
  Fe  Fe10  1  0.48  0.7  0.87  1.0
  Fe  Fe11  1  0.34  0.66  0.87  1.0
  Cu  Cu0  1  0.0  0.7  0.49  1.0
  Cu  Cu1  1  0.0  0.7  0.24  1.0
  Cu  Cu2  1  0.34  0.35  0.23  1.0
  Cu  Cu3  1  0.34  0.35  0.98  1.0

data_Fe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu
_chemical_formula_sum   'Fe8 Cu4'
_cell_volume   142.04
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.74  1.0
  Fe  Fe2  1  0.0  0.39  0.61  1.0
  Fe  Fe3  1  0.14  0.36  0.61  1.0
  Fe  Fe4  1  0.21  0.7  0.87  1.0
  Fe  Fe5  1  0.34  0.66  0.87  1.0
  Fe  Fe6  1  0.48  0.7  0.87  1.0
  Fe  Fe7  1  0.86  0.36  0.61  1.0
  Cu  Cu8  1  0.0  0.7  0.24  1.0
  Cu  Cu9  1  0.0  0.7  0.49  1.0
  Cu  Cu10  1  0.34  0.35  0.23  1.0
  Cu  Cu11  1  0.34  0.35  0.98  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Cu Cu Cu Cu
CuFe2 crystallizes in the triclinic P1 space group. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one Fe(2), one Cu(2), one Cu(3), and one Cu(4) atom. The Fe(1)-Fe(2) bond length is 1.96 Å. The Fe(1)-Cu(2) bond length is 2.29 Å. The Fe(1)-Cu(3) bond length is 2.38 Å. The Fe(1)-Cu(4) bond length is 1.63 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(5), one Fe(6), one Fe(7), one Cu(1), and one Cu(4) atom. The Fe(2)-Fe(5) bond length is 2.30 Å. The Fe(2)-Fe(6) bond length is 1.77 Å. The Fe(2)-Fe(7) bond length is 2.34 Å. The Fe(2)-Cu(1) bond length is 2.29 Å. The Fe(2)-Cu(4) bond length is 2.44 Å. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Fe(4), one Fe(6), and one Cu(1) atom. The Fe(3)-Fe(4) bond length is 0.58 Å. The Fe(3)-Fe(6) bond length is 0.72 Å. The Fe(3)-Cu(1) bond length is 1.69 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Fe(3) and one Cu(1) atom. The Fe(4)-Cu(1) bond length is 1.64 Å. In the fifth Fe site, Fe(5) is bonded in a single-bond geometry to one Fe(2) and one Fe(8) atom. The Fe(5)-Fe(8) bond length is 0.72 Å. In the sixth Fe site, Fe(6) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(3), and one Cu(3) atom. The Fe(6)-Cu(3) bond length is 2.97 Å. In the seventh Fe site, Fe(7) is bonded in a distorted single-bond geometry to one Fe(2), one Fe(8), and one Cu(4) atom. The Fe(7)-Fe(8) bond length is 0.58 Å. The Fe(7)-Cu(4) bond length is 1.64 Å. In the eighth Fe site, Fe(8) is bonded in a distorted bent 150 degrees geometry to one Fe(5), one Fe(7), and one Cu(4) atom. The Fe(8)-Cu(4) bond length is 1.69 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.87 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one Fe(1), one Cu(1), and three equivalent Cu(3) atoms. There are a spread of Cu(2)-Cu(3) bond distances ranging from 2.63-2.82 Å. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(6), one Cu(4), and three equivalent Cu(2) atoms. The Cu(3)-Cu(4) bond length is 1.87 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(7), one Fe(8), and one Cu(3) atom.