data_Fe5Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   2.4
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   80.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Cu3
_chemical_formula_sum   'Fe5 Cu3'
_cell_volume   85.02
_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  Fe3  1  0.34  0.04  0.59  1.0
  Fe  Fe4  1  0.43  0.96  0.77  1.0
  Fe  Fe5  1  0.34  0.96  0.59  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Fe  Fe7  1  0.43  0.04  0.77  1.0
  Cu  Cu0  1  0.68  0.0  0.18  1.0
  Cu  Cu1  1  0.59  0.0  0.0  1.0
  Cu  Cu2  1  0.09  0.0  0.18  1.0

data_Fe5Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.4
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   80.92
_cell_angle_beta   82.39
_cell_angle_gamma   82.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Cu3
_chemical_formula_sum   'Fe5 Cu3'
_cell_volume   85.02
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.59  0.66  0.04  1.0
  Fe  Fe2  1  0.59  0.66  0.96  1.0
  Fe  Fe3  1  0.77  0.57  0.04  1.0
  Fe  Fe4  1  0.77  0.57  0.96  1.0
  Cu  Cu5  1  0.0  0.41  0.0  1.0
  Cu  Cu6  1  0.18  0.32  0.0  1.0
  Cu  Cu7  1  0.18  0.91  0.0  1.0

Fe Fe Fe Fe Fe Cu Cu Cu
(Fe)2(FeCu)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one iron molecule and two FeCu clusters. In one of the FeCu clusters, there are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(5) and one Cu(2) atom. The Fe(2)-Fe(5) bond length is 0.50 Å. The Fe(2)-Cu(2) bond length is 1.12 Å. In the second Fe site, Fe(5) is bonded in a single-bond geometry to one Fe(2) and one Cu(2) atom. The Fe(5)-Cu(2) bond length is 1.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Cu(2) atom. The Cu(1)-Cu(2) bond length is 0.64 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one Cu(1) atom. In one of the FeCu clusters, Fe(4) is bonded in a distorted single-bond geometry to one Cu(3) atom. The Fe(4)-Cu(3) bond length is 0.64 Å. Cu(3) is bonded in a distorted single-bond geometry to one Fe(4) atom.