data_NaTiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   129.3
_cell_angle_beta   129.3
_cell_angle_gamma   74.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiPb2
_chemical_formula_sum   'Na1 Ti1 Pb2'
_cell_volume   97.21
_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  Ti3  1  0.0  0.0  0.38  1.0
  Pb  Pb1  1  0.36  0.0  0.19  1.0
  Pb  Pb2  1  0.0  0.36  0.19  1.0

data_NaTiPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   127.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTiPb2
_chemical_formula_sum   'Na2 Ti2 Pb4'
_cell_volume   194.42
_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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.38  1.0
  Pb  Pb2  4  0.32  0.32  0.83  1.0

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