data_Fe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   3.59
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu
_chemical_formula_sum   'Fe8 Cu4'
_cell_volume   142.38
_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  0.7  0.9  0.92  1.0
  Fe  Fe5  1  0.58  0.9  0.52  1.0
  Fe  Fe6  1  0.98  0.69  0.65  1.0
  Fe  Fe7  1  0.87  0.69  0.79  1.0
  Fe  Fe8  1  0.26  0.9  0.94  1.0
  Fe  Fe9  1  0.15  0.9  0.09  1.0
  Fe  Fe10  1  0.55  0.69  0.22  1.0
  Fe  Fe11  1  0.43  0.69  0.81  1.0
  Cu  Cu0  1  0.6  0.9  0.1  1.0
  Cu  Cu1  1  0.97  0.69  0.23  1.0
  Cu  Cu2  1  0.17  0.9  0.51  1.0
  Cu  Cu3  1  0.53  0.69  0.64  1.0

data_Fe2Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.59
_cell_length_b   5.13
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe2Cu
_chemical_formula_sum   'Fe8 Cu4'
_cell_volume   142.38
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.1  0.58  0.22  1.0
  Fe  Fe1  2  0.1  0.7  0.08  1.0
  Fe  Fe2  2  0.1  0.02  0.65  1.0
  Fe  Fe3  2  0.1  0.13  0.06  1.0
  Cu  Cu4  2  0.1  0.6  0.64  1.0
  Cu  Cu5  2  0.1  0.03  0.23  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Cu Cu Cu Cu