data_Al3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.63
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Si
_chemical_formula_sum   'Al3 Si1'
_cell_volume   64.12
_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  0.42  0.0  0.02  1.0
  Al  Al1  1  0.0  0.0  0.42  1.0
  Al  Al2  1  0.0  0.32  0.07  1.0
  Si  Si3  1  0.42  0.32  0.62  1.0

data_Al3Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.63
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Si
_chemical_formula_sum   'Al3 Si1'
_cell_volume   64.12
_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  0.0  0.42  1.0
  Al  Al1  1  0.0  0.32  0.07  1.0
  Al  Al2  1  0.42  0.0  0.02  1.0
  Si  Si3  1  0.42  0.32  0.62  1.0

Al Al Al Si
Al Al Al Si 0 2 o o o 0 2 + o o 0 1 o o o 0 1 + o o 0 3 o o - 1 3 - o o 1 3 o o o 1 2 o o o 2 3 o o - 2 3 - o - 