data_Fe3Cu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.22
_cell_length_b   14.22
_cell_length_c   14.22
_cell_angle_alpha   9.99
_cell_angle_beta   9.99
_cell_angle_gamma   9.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu4
_chemical_formula_sum   'Fe3 Cu4'
_cell_volume   75.03
_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  Fe4  1  0.0  0.0  0.06  1.0
  Fe  Fe5  1  0.0  0.0  0.25  1.0
  Fe  Fe6  1  0.0  0.0  0.12  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.31  1.0
  Cu  Cu2  1  0.0  0.0  0.19  1.0
  Cu  Cu3  1  0.0  0.0  0.37  1.0

data_Fe3Cu4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   2.47
_cell_length_c   14.22
_cell_angle_alpha   90.0
_cell_angle_beta   95.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Cu4
_chemical_formula_sum   'Fe6 Cu8'
_cell_volume   150.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.75  1.0
  Fe  Fe1  2  0.0  0.0  0.88  1.0
  Fe  Fe2  2  0.0  0.0  0.94  1.0
  Cu  Cu3  2  0.0  0.0  0.0  1.0
  Cu  Cu4  2  0.0  0.0  0.63  1.0
  Cu  Cu5  2  0.0  0.0  0.69  1.0
  Cu  Cu6  2  0.0  0.0  0.81  1.0

Fe Fe Fe Cu Cu Cu Cu
Cu4Fe3 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Cu4Fe3 clusters. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to one Fe(3) and one Cu(1) atom. The Fe(1)-Fe(3) bond length is 0.88 Å. The Fe(1)-Cu(1) bond length is 0.88 Å. In the second Fe site, Fe(2) is bonded in a linear geometry to one Cu(2) and one Cu(3) atom. The Fe(2)-Cu(2) bond length is 0.88 Å. The Fe(2)-Cu(3) bond length is 0.88 Å. In the third Fe site, Fe(3) is bonded in a linear geometry to one Fe(1) and one Cu(3) atom. The Fe(3)-Cu(3) bond length is 0.88 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Fe(1) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one Fe(2) and one Cu(4) atom. The Cu(2)-Cu(4) bond length is 0.88 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to one Fe(2) and one Fe(3) atom. In the fourth Cu site, Cu(4) is bonded in a single-bond geometry to one Cu(2) atom.