data_Al2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   3.85
_cell_length_c   6.02
_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   'Al4 Cu2 Si2'
_cell_volume   124.36
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.68  0.0  0.0  1.0
  Al  Al2  1  0.34  0.0  0.32  1.0
  Al  Al3  1  0.02  0.0  0.69  1.0
  Cu  Cu4  1  0.34  0.93  0.01  1.0
  Cu  Cu5  1  0.02  0.93  0.01  1.0
  Si  Si6  1  0.34  0.93  0.53  1.0
  Si  Si7  1  0.02  0.93  0.48  1.0

data_Al2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   5.36
_cell_length_c   6.02
_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   'Al4 Cu2 Si2'
_cell_volume   124.36
_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  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.32  0.0  1.0
  Al  Al2  1  0.0  0.66  0.68  1.0
  Al  Al3  1  0.0  0.98  0.31  1.0
  Si  Si4  1  0.07  0.66  0.47  1.0
  Cu  Cu5  1  0.07  0.66  0.99  1.0
  Si  Si6  1  0.07  0.98  0.52  1.0
  Cu  Cu7  1  0.07  0.98  0.99  1.0

Al Al Al Al Cu Cu Si Si
Al Al Al Al Cu Cu Si Si 0 5 o - o 0 1 - o o 0 4 o - o 1 4 o - o 1 5 + - o 2 6 o - o 2 4 o - o 3 7 o - o 4 5 o o o 