data_LiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   4.04
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl
_chemical_formula_sum   'Li2 Al2'
_cell_volume   66.18
_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
  Li  Li2  1  0.0  0.0  0.73  1.0
  Li  Li3  1  0.43  0.02  0.97  1.0
  Al  Al0  1  0.0  0.0  0.54  1.0
  Al  Al1  1  0.43  0.02  0.17  1.0

data_LiAl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.87
_cell_length_b   4.04
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiAl
_chemical_formula_sum   'Li2 Al2'
_cell_volume   66.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Li  Li0  2  0.22  0.01  0.62  1.0
  Al  Al1  2  0.22  0.01  0.81  1.0

Li Li Al Al
Li Li Al Al 0 2 o o o 1 3 o o + 