data_Na2TiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiCl
_chemical_formula_sum   'Na2 Ti1 Cl1'
_cell_volume   95.1
_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  0.95  0.0  0.82  1.0
  Na  Na2  1  0.95  0.0  0.58  1.0
  Ti  Ti3  1  0.0  0.0  0.7  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Na2TiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiCl
_chemical_formula_sum   'Na2 Ti1 Cl1'
_cell_volume   95.1
_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  0.95  0.0  0.58  1.0
  Na  Na1  1  0.95  0.0  0.82  1.0
  Ti  Ti2  1  0.0  0.0  0.7  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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