data_NaTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   153.63
_cell_angle_beta   141.12
_cell_angle_gamma   47.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Cl
_chemical_formula_sum   'Na1 Ti2 Cl1'
_cell_volume   77.92
_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  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.49  0.0  0.51  1.0
  Ti  Ti3  1  0.0  0.18  0.47  1.0
  Cl  Cl0  1  0.0  0.0  0.99  1.0

data_NaTi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.36
_cell_length_c   6.55
_cell_angle_alpha   109.44
_cell_angle_beta   103.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Cl
_chemical_formula_sum   'Na1 Ti2 Cl1'
_cell_volume   77.92
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.51  0.02  1.0
  Ti  Ti2  1  0.82  0.3  0.3  1.0
  Cl  Cl3  1  0.0  0.99  0.99  1.0

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