data_Na2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   5.69
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   91.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiAl
_chemical_formula_sum   'Na2 Ti1 Al1'
_cell_volume   85.55
_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  0.59  0.85  0.87  1.0
  Na  Na2  1  0.15  0.85  0.28  1.0
  Ti  Ti3  1  0.37  0.0  0.58  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Na2TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   5.15
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiAl
_chemical_formula_sum   'Na2 Ti1 Al1'
_cell_volume   85.55
_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  Na0  1  0.41  0.13  0.15  1.0
  Na  Na1  1  0.85  0.72  0.15  1.0
  Ti  Ti2  1  0.63  0.42  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Na Na Ti Al