data_Fe3Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu5
_chemical_formula_sum   'Fe3 Cu5'
_cell_volume   86.28
_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  Fe5  1  0.0  0.0  0.58  1.0
  Fe  Fe6  1  0.72  0.0  0.43  1.0
  Fe  Fe7  1  0.24  0.0  0.43  1.0
  Cu  Cu0  1  0.24  0.98  0.0  1.0
  Cu  Cu1  1  0.24  0.02  0.0  1.0
  Cu  Cu2  1  0.48  0.98  0.15  1.0
  Cu  Cu3  1  0.48  0.02  0.15  1.0
  Cu  Cu4  1  0.48  0.0  0.58  1.0

data_Fe3Cu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   117.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu5
_chemical_formula_sum   'Fe3 Cu5'
_cell_volume   86.28
_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  0.43  0.24  0.0  1.0
  Fe  Fe1  1  0.43  0.72  0.0  1.0
  Fe  Fe2  1  0.58  0.0  0.0  1.0
  Cu  Cu3  1  -0.0  0.24  0.98  1.0
  Cu  Cu4  1  -0.0  0.24  0.02  1.0
  Cu  Cu5  1  0.15  0.48  0.02  1.0
  Cu  Cu6  1  0.15  0.48  0.98  1.0
  Cu  Cu7  1  0.58  0.48  0.0  1.0

Fe Fe Fe Cu Cu Cu Cu Cu
Fe Fe Fe Cu Cu Cu Cu Cu 0 1 - o o 0 2 o o o 1 5 o - o 1 7 o o o 2 7 o o o 3 4 o + o 5 6 o + o 