data_Na2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.51
_cell_length_b   11.51
_cell_length_c   11.51
_cell_angle_alpha   14.67
_cell_angle_beta   14.67
_cell_angle_gamma   14.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiAl
_chemical_formula_sum   'Na2 Ti1 Al1'
_cell_volume   85.21
_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
  Na  Na1  1  0.0  0.0  0.57  1.0
  Na  Na2  1  0.0  0.0  0.59  1.0
  Ti  Ti3  1  0.0  0.0  0.08  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Na2TiAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   2.94
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   98.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TiAl
_chemical_formula_sum   'Na4 Ti2 Al2'
_cell_volume   170.42
_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
  Na  Na0  2  -0.0  0.0  0.41  1.0
  Na  Na1  2  -0.0  0.0  0.43  1.0
  Ti  Ti2  2  -0.0  0.0  0.92  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

Na Na Ti Al
Na Na Ti Al 0 1 o o o 2 3 o o o 