data_FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.8
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.02
_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  0.33  0.02  0.39  1.0
  Fe  Fe5  1  0.09  0.66  0.13  1.0
  Fe  Fe6  1  0.84  0.36  0.26  1.0
  Fe  Fe7  1  0.67  0.98  0.39  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.75  0.7  0.13  1.0
  Cu  Cu2  1  0.58  0.32  0.26  1.0
  Cu  Cu3  1  0.25  0.05  0.0  1.0

data_FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.8
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.02
_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  0.09  0.66  0.13  1.0
  Fe  Fe1  1  0.33  0.02  0.39  1.0
  Fe  Fe2  1  0.67  0.98  0.39  1.0
  Fe  Fe3  1  0.84  0.36  0.26  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.25  0.05  0.0  1.0
  Cu  Cu6  1  0.58  0.32  0.26  1.0
  Cu  Cu7  1  0.75  0.7  0.13  1.0

Fe Fe Fe Fe Cu Cu Cu Cu
Fe Fe Fe Fe Cu Cu Cu Cu 0 1 o - o 0 7 o o o 0 3 o - o 0 6 o o o 1 2 - o o 1 7 o + o 1 4 o + o 1 5 - o o 2 6 o o o 2 3 o - o 2 5 o o o 3 6 o + o 3 5 o o o 4 7 o o o 4 5 - - o 5 6 o o o 
FeCu crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(4), one Cu(3), and two equivalent Cu(4) atoms. The Fe(1)-Fe(2) bond length is 1.64 Å. The Fe(1)-Fe(4) bond length is 1.67 Å. The Fe(1)-Cu(3) bond length is 1.64 Å. There is one shorter (1.89 Å) and one longer (2.99 Å) Fe(1)-Cu(4) bond length. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(3), one Cu(2), and one Cu(4) atom. The Fe(2)-Fe(3) bond length is 1.64 Å. The Fe(2)-Cu(2) bond length is 1.67 Å. The Fe(2)-Cu(4) bond length is 1.86 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one Fe(2) and one Cu(3) atom. The Fe(3)-Cu(3) bond length is 1.08 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one Fe(1) and one Cu(2) atom. The Fe(4)-Cu(2) bond length is 1.81 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Cu(2) and one Cu(4) atom. The Cu(1)-Cu(2) bond length is 1.64 Å. The Cu(1)-Cu(4) bond length is 1.08 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(4), one Cu(1), and one Cu(3) atom. The Cu(2)-Cu(3) bond length is 1.86 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one Fe(1), one Fe(3), one Cu(2), and one Cu(4) atom. The Cu(3)-Cu(4) bond length is 1.58 Å. In the fourth Cu site, Cu(4) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(1), one Cu(1), and one Cu(3) atom.