data_Na3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   5.85
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ti
_chemical_formula_sum   'Na3 Ti1'
_cell_volume   114.58
_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  0.53  0.0  0.23  1.0
  Na  Na1  1  0.0  0.0  0.22  1.0
  Na  Na2  1  0.0  0.92  0.23  1.0
  Ti  Ti3  1  0.53  0.92  0.01  1.0

data_Na3Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.85
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ti
_chemical_formula_sum   'Na3 Ti1'
_cell_volume   114.58
_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  0.0  0.0  0.22  1.0
  Na  Na1  1  0.0  0.92  0.23  1.0
  Na  Na2  1  0.53  0.0  0.23  1.0
  Ti  Ti3  1  0.53  0.92  0.01  1.0

Na Na Na Ti
Na Na Na Ti 0 2 o - o 0 2 + - o 0 1 o o o 0 1 + o o 0 3 o - o 1 2 o - o 