data_Fe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   3.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   144.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu
_chemical_formula_sum   'Fe4 Cu2'
_cell_volume   65.42
_cell_formula_units_Z   2
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  Fe2  1  0.73  0.98  0.64  1.0
  Fe  Fe3  1  0.73  0.02  0.88  1.0
  Fe  Fe4  1  0.73  0.7  0.64  1.0
  Fe  Fe5  1  0.73  0.3  0.88  1.0
  Cu  Cu0  1  0.73  0.52  0.64  1.0
  Cu  Cu1  1  0.73  0.48  0.88  1.0

data_Fe2Cu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.47
_cell_length_b   3.52
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   107.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe2Cu
_chemical_formula_sum   'Fe4 Cu2'
_cell_volume   65.42
_cell_formula_units_Z   2
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  0.02  0.88  0.02  1.0
  Fe  Fe1  2  0.3  0.88  0.3  1.0
  Cu  Cu2  2  0.48  0.88  0.48  1.0

Fe Fe Fe Fe Cu Cu