data_Fe3Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.48
_cell_length_b   4.05
_cell_length_c   8.59
_cell_angle_alpha   90.0
_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  Fe5  1  0.0  0.02  0.44  1.0
  Fe  Fe6  1  0.24  0.0  0.73  1.0
  Fe  Fe7  1  0.0  0.0  0.58  1.0
  Cu  Cu0  1  0.24  0.02  0.0  1.0
  Cu  Cu1  1  0.24  0.02  0.3  1.0
  Cu  Cu2  1  0.0  0.02  0.15  1.0
  Cu  Cu3  1  0.0  0.0  0.88  1.0
  Cu  Cu4  1  0.24  0.0  0.43  1.0

data_Fe3Cu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.05
_cell_length_c   8.59
_cell_angle_alpha   90.0
_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  0.0  0.0  0.58  1.0
  Fe  Fe1  1  0.0  0.02  0.44  1.0
  Fe  Fe2  1  0.24  0.0  0.73  1.0
  Cu  Cu3  1  0.0  0.0  0.88  1.0
  Cu  Cu4  1  0.0  0.02  0.15  1.0
  Cu  Cu5  1  0.24  0.0  0.43  1.0
  Cu  Cu6  1  0.24  0.02  0.0  1.0
  Cu  Cu7  1  0.24  0.02  0.3  1.0

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