data_FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.47
_cell_length_b   8.07
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.24
_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  0.0  0.02  0.14  1.0
  Fe  Fe5  1  0.0  0.05  0.14  1.0
  Fe  Fe6  1  0.0  0.0  0.57  1.0
  Fe  Fe7  1  0.23  0.0  0.43  1.0
  Cu  Cu0  1  0.23  0.02  0.0  1.0
  Cu  Cu1  1  0.23  0.05  0.0  1.0
  Cu  Cu2  1  0.0  0.03  0.57  1.0
  Cu  Cu3  1  0.23  0.03  0.43  1.0

data_FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   4.28
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.24
_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  -0.0  0.86  0.98  1.0
  Fe  Fe1  1  -0.0  0.86  0.95  1.0
  Fe  Fe2  1  0.0  0.43  0.0  1.0
  Fe  Fe3  1  0.76  0.57  0.0  1.0
  Cu  Cu4  1  -0.0  0.43  0.97  1.0
  Cu  Cu5  1  0.76  0.0  0.95  1.0
  Cu  Cu6  1  0.76  0.0  0.98  1.0
  Cu  Cu7  1  0.76  0.57  0.97  1.0

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