data_AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.46
_cell_angle_alpha   113.26
_cell_angle_beta   113.26
_cell_angle_gamma   32.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu
_chemical_formula_sum   'Al2 Cu2'
_cell_volume   53.94
_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
  Al  Al0  1  0.47  0.0  0.25  1.0
  Al  Al1  1  0.3  0.0  0.82  1.0
  Cu  Cu2  1  0.7  0.0  0.22  1.0
  Cu  Cu3  1  0.07  0.0  0.85  1.0

data_AlCu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.76
_cell_length_b   4.46
_cell_length_c   5.0
_cell_angle_alpha   113.26
_cell_angle_beta   106.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlCu
_chemical_formula_sum   'Al2 Cu2'
_cell_volume   53.94
_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
  Al  Al0  2  0.0  0.22  0.09  1.0
  Cu  Cu1  2  0.0  0.18  0.31  1.0

Al Al Cu Cu
Al Al Cu Cu 0 2 o o o 1 3 o o o 