data_Na3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   135.38
_cell_angle_beta   135.38
_cell_angle_gamma   64.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ti
_chemical_formula_sum   'Na3 Ti1'
_cell_volume   118.6
_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  0.37  0.64  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.37  0.0  0.64  1.0
  Ti  Ti3  1  0.0  0.0  0.27  1.0

data_Na3Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   122.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na3Ti
_chemical_formula_sum   'Na6 Ti2'
_cell_volume   237.2
_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  4  0.05  0.31  0.74  1.0
  Na  Na1  2  0.0  0.0  0.0  1.0
  Ti  Ti2  2  0.23  0.5  0.73  1.0

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