data_LiTiAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   16.91
_cell_angle_beta   16.91
_cell_angle_gamma   16.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiAl2
_chemical_formula_sum   'Li1 Ti1 Al2'
_cell_volume   66.53
_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  Li2  1  0.0  0.0  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.24  1.0
  Al  Al0  1  0.0  0.0  0.01  1.0
  Al  Al1  1  0.0  0.0  0.39  1.0

data_LiTiAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   2.84
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   99.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTiAl2
_chemical_formula_sum   'Li2 Ti2 Al4'
_cell_volume   133.06
_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  0.81  1.0
  Ti  Ti1  2  0.0  0.0  0.76  1.0
  Al  Al2  2  0.0  0.0  0.61  1.0
  Al  Al3  2  0.0  0.0  0.99  1.0

Li Ti Al Al