data_Al2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   8.39
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuSi
_chemical_formula_sum   'Al8 Cu4 Si4'
_cell_volume   282.93
_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
  Al  Al0  1  0.43  0.32  0.02  1.0
  Al  Al1  1  0.47  0.07  0.57  1.0
  Al  Al2  1  0.88  0.88  0.02  1.0
  Al  Al3  1  0.02  0.51  0.57  1.0
  Al  Al4  1  0.45  0.5  0.33  1.0
  Al  Al5  1  0.45  0.88  0.78  1.0
  Al  Al6  1  0.9  0.08  0.33  1.0
  Al  Al7  1  0.0  0.31  0.78  1.0
  Cu  Cu8  1  0.73  0.02  0.05  1.0
  Cu  Cu9  1  0.17  0.37  0.61  1.0
  Cu  Cu10  1  0.17  0.56  0.05  1.0
  Cu  Cu11  1  0.72  0.83  0.61  1.0
  Si  Si12  1  0.71  0.05  0.77  1.0
  Si  Si13  1  0.19  0.34  0.32  1.0
  Si  Si14  1  0.16  0.53  0.77  1.0
  Si  Si15  1  0.74  0.85  0.32  1.0

data_Al2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   6.9
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuSi
_chemical_formula_sum   'Al8 Cu4 Si4'
_cell_volume   282.93
_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
  Al  Al0  1  0.02  0.43  0.32  1.0
  Al  Al1  1  0.02  0.88  0.88  1.0
  Al  Al2  1  0.33  0.45  0.5  1.0
  Al  Al3  1  0.33  0.9  0.08  1.0
  Al  Al4  1  0.57  0.02  0.51  1.0
  Al  Al5  1  0.57  0.47  0.07  1.0
  Al  Al6  1  0.78  0.0  0.31  1.0
  Al  Al7  1  0.78  0.45  0.88  1.0
  Cu  Cu8  1  0.05  0.17  0.56  1.0
  Cu  Cu9  1  0.05  0.73  0.02  1.0
  Si  Si10  1  0.32  0.19  0.34  1.0
  Si  Si11  1  0.32  0.74  0.85  1.0
  Cu  Cu12  1  0.61  0.17  0.37  1.0
  Cu  Cu13  1  0.61  0.72  0.83  1.0
  Si  Si14  1  0.77  0.16  0.53  1.0
  Si  Si15  1  0.77  0.71  0.05  1.0

Al Al Al Al Al Al Al Al Cu Cu Cu Cu Si Si Si Si