data_Na3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   117.72
_cell_angle_beta   117.72
_cell_angle_gamma   117.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ti
_chemical_formula_sum   'Na3 Ti1'
_cell_volume   113.45
_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  0.28  0.01  1.0
  Na  Na1  1  0.84  0.36  0.01  1.0
  Na  Na2  1  0.16  0.36  0.01  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

data_Na3Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   117.72
_cell_angle_beta   98.76
_cell_angle_gamma   98.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ti
_chemical_formula_sum   'Na3 Ti1'
_cell_volume   113.45
_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  0.01  0.17  0.65  1.0
  Na  Na1  1  0.01  0.86  0.65  1.0
  Na  Na2  1  0.01  0.01  0.73  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

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