data_FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   2.4
_cell_angle_alpha   95.6
_cell_angle_beta   95.6
_cell_angle_gamma   145.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.02
_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  0.2  0.0  0.0  1.0
  Fe  Fe5  1  1.0  0.96  0.13  1.0
  Fe  Fe6  1  1.0  0.04  0.13  1.0
  Fe  Fe7  1  0.6  0.0  0.0  1.0
  Cu  Cu0  1  1.0  0.12  0.13  1.0
  Cu  Cu1  1  0.2  0.92  0.0  1.0
  Cu  Cu2  1  1.0  0.88  0.13  1.0
  Cu  Cu3  1  0.2  0.08  0.0  1.0

data_FeCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.4
_cell_length_b   4.59
_cell_length_c   8.19
_cell_angle_alpha   104.76
_cell_angle_beta   95.6
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu
_chemical_formula_sum   'Fe4 Cu4'
_cell_volume   85.02
_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  0.0  0.6  1.0
  Fe  Fe1  1  0.0  0.0  0.2  1.0
  Fe  Fe2  1  0.09  0.96  0.96  1.0
  Fe  Fe3  1  0.17  0.04  0.04  1.0
  Cu  Cu4  1  0.01  0.88  0.88  1.0
  Cu  Cu5  1  0.08  0.08  0.28  1.0
  Cu  Cu6  1  0.25  0.12  0.12  1.0
  Cu  Cu7  1  0.92  0.92  0.12  1.0

Fe Fe Fe Fe Cu Cu Cu Cu