data_Li2Al3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.4
_cell_length_b   11.4
_cell_length_c   11.4
_cell_angle_alpha   14.59
_cell_angle_beta   14.59
_cell_angle_gamma   14.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Al3
_chemical_formula_sum   'Li2 Al3'
_cell_volume   81.77
_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
  Li  Li3  1  0.0  0.0  0.56  1.0
  Li  Li4  1  0.0  0.0  0.27  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.06  1.0
  Al  Al2  1  0.0  0.0  0.76  1.0

data_Li2Al3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   2.89
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   98.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2Al3
_chemical_formula_sum   'Li4 Al6'
_cell_volume   163.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.44  1.0
  Li  Li1  2  0.0  0.0  0.73  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Al  Al3  2  0.0  0.0  0.24  1.0
  Al  Al4  2  0.0  0.0  0.94  1.0

Li Li Al Al Al
Li Li Al Al Al 0 0 o + - 0 0 + - o 0 0 + o - 0 4 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o - 4 4 o + - 4 4 + - o 4 4 + o - 