data_LiAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   9.34
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl3
_chemical_formula_sum   'Li4 Al12'
_cell_volume   262.98
_cell_formula_units_Z   4
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  Li12  1  0.44  0.0  0.13  1.0
  Li  Li13  1  0.02  0.33  0.99  1.0
  Li  Li14  1  0.9  0.0  0.73  1.0
  Li  Li15  1  0.49  0.33  0.59  1.0
  Al  Al0  1  0.47  0.0  0.98  1.0
  Al  Al1  1  1.0  0.33  0.12  1.0
  Al  Al2  1  0.93  0.0  0.6  1.0
  Al  Al3  1  0.46  0.33  0.74  1.0
  Al  Al4  1  0.69  0.33  0.16  1.0
  Al  Al5  1  0.7  0.01  0.02  1.0
  Al  Al6  1  0.23  0.68  0.7  1.0
  Al  Al7  1  0.24  0.66  0.56  1.0
  Al  Al8  1  0.24  0.01  0.56  1.0
  Al  Al9  1  0.23  0.33  0.7  1.0
  Al  Al10  1  0.7  0.66  0.02  1.0
  Al  Al11  1  0.69  0.68  0.16  1.0

data_LiAl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.92
_cell_length_b   5.72
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiAl3
_chemical_formula_sum   'Li4 Al12'
_cell_volume   262.98
_cell_formula_units_Z   4
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  0.06  0.13  0.67  1.0
  Li  Li1  2  0.48  0.27  0.33  1.0
  Al  Al2  2  0.03  0.26  0.67  1.0
  Al  Al3  2  0.26  0.84  0.66  1.0
  Al  Al4  2  0.26  0.84  0.01  1.0
  Al  Al5  2  0.27  0.7  0.34  1.0
  Al  Al6  2  0.27  0.7  0.99  1.0
  Al  Al7  2  0.5  0.88  0.67  1.0

Li Li Li Li Al Al Al Al Al Al Al Al Al Al Al Al