data_Na2TiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   6.27
_cell_angle_alpha   97.26
_cell_angle_beta   97.26
_cell_angle_gamma   35.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiPb
_chemical_formula_sum   'Na2 Ti1 Pb1'
_cell_volume   105.05
_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  0.2  0.0  0.18  1.0
  Na  Na1  1  0.86  0.0  0.68  1.0
  Ti  Ti3  1  0.56  0.0  0.88  1.0
  Pb  Pb2  1  0.74  0.0  0.79  1.0

data_Na2TiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.4
_cell_length_c   6.27
_cell_angle_alpha   97.26
_cell_angle_beta   90.0
_cell_angle_gamma   107.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiPb
_chemical_formula_sum   'Na2 Ti1 Pb1'
_cell_volume   105.05
_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  0.14  0.32  1.0
  Na  Na1  1  0.0  0.8  0.82  1.0
  Ti  Ti2  1  0.0  0.44  0.12  1.0
  Pb  Pb3  1  0.0  0.26  0.21  1.0

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