data_Al3CuSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   6.71
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3CuSi3
_chemical_formula_sum   'Al6 Cu2 Si6'
_cell_volume   233.88
_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  0.88  0.16  1.0
  Al  Al1  1  0.0  0.83  0.16  1.0
  Al  Al2  1  0.85  0.24  0.23  1.0
  Al  Al3  1  0.85  0.47  0.23  1.0
  Al  Al4  1  0.0  0.0  0.69  1.0
  Al  Al5  1  0.85  0.35  0.71  1.0
  Cu  Cu6  1  0.0  0.35  0.39  1.0
  Cu  Cu7  1  0.85  0.0  0.01  1.0
  Si  Si8  1  0.0  0.27  0.71  1.0
  Si  Si9  1  0.0  0.44  0.71  1.0
  Si  Si10  1  0.85  0.62  0.69  1.0
  Si  Si11  1  0.85  0.09  0.69  1.0
  Si  Si12  1  0.0  0.0  0.4  1.0
  Si  Si13  1  0.85  0.35  1.0  1.0

data_Al3CuSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   6.71
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3CuSi3
_chemical_formula_sum   'Al6 Cu2 Si6'
_cell_volume   233.88
_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  0.69  1.0
  Al  Al1  1  0.0  0.83  0.16  1.0
  Al  Al2  1  0.0  0.88  0.16  1.0
  Al  Al3  1  0.85  0.24  0.23  1.0
  Al  Al4  1  0.85  0.35  0.71  1.0
  Al  Al5  1  0.85  0.47  0.23  1.0
  Si  Si6  1  0.0  0.0  0.4  1.0
  Si  Si7  1  0.0  0.27  0.71  1.0
  Cu  Cu8  1  0.0  0.35  0.39  1.0
  Si  Si9  1  0.0  0.44  0.71  1.0
  Cu  Cu10  1  0.85  0.0  0.01  1.0
  Si  Si11  1  0.85  0.09  0.69  1.0
  Si  Si12  1  0.85  0.35  1.0  1.0
  Si  Si13  1  0.85  0.62  0.69  1.0

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