data_AlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.94
_cell_angle_alpha   109.09
_cell_angle_beta   109.09
_cell_angle_gamma   30.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi
_chemical_formula_sum   'Al3 Si3'
_cell_volume   92.5
_cell_formula_units_Z   3
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  0.6  0.0  0.39  1.0
  Al  Al1  1  0.93  0.0  0.1  1.0
  Al  Al2  1  0.71  0.0  0.83  1.0
  Si  Si3  1  0.96  0.0  0.14  1.0
  Si  Si4  1  0.75  0.0  0.65  1.0
  Si  Si5  1  0.59  0.0  0.56  1.0

data_AlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.27
_cell_length_c   6.94
_cell_angle_alpha   109.09
_cell_angle_beta   90.0
_cell_angle_gamma   105.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi
_chemical_formula_sum   'Al3 Si3'
_cell_volume   92.5
_cell_formula_units_Z   3
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  0.07  0.9  1.0
  Al  Al1  1  0.0  0.29  0.17  1.0
  Al  Al2  1  0.0  0.4  0.61  1.0
  Si  Si3  1  0.0  0.04  0.86  1.0
  Si  Si4  1  0.0  0.25  0.35  1.0
  Si  Si5  1  0.0  0.41  0.44  1.0

Al Al Al Si Si Si
Al Al Al Si Si Si 0 5 o o o 1 3 o o o 2 4 o o o 4 5 o o o 