data_Al2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   120.35
_cell_angle_beta   118.46
_cell_angle_gamma   91.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Cu
_chemical_formula_sum   'Al2 Cu1'
_cell_volume   47.48
_cell_formula_units_Z   1
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  0.02  0.0  0.45  1.0
  Al  Al1  1  0.0  0.07  0.39  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Al2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   61.54
_cell_angle_beta   60.17
_cell_angle_gamma   60.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Cu
_chemical_formula_sum   'Al2 Cu1'
_cell_volume   47.48
_cell_formula_units_Z   1
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  -0.0  0.98  0.45  1.0
  Al  Al1  1  0.07  -0.0  0.32  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

Al Al Cu