data_Na2TiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.53
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   95.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiPb
_chemical_formula_sum   'Na2 Ti1 Pb1'
_cell_volume   106.36
_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  0.59  0.27  0.1  1.0
  Na  Na1  1  0.56  0.0  0.77  1.0
  Ti  Ti3  1  0.13  0.0  0.99  1.0
  Pb  Pb2  1  0.86  0.27  0.92  1.0

data_Na2TiPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.53
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   95.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiPb
_chemical_formula_sum   'Na2 Ti1 Pb1'
_cell_volume   106.36
_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  0.56  0.0  0.77  1.0
  Na  Na1  1  0.59  0.27  0.1  1.0
  Ti  Ti2  1  0.13  0.0  0.99  1.0
  Pb  Pb3  1  0.86  0.27  0.92  1.0

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