data_Ba2LaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   138.02
_cell_angle_beta   135.04
_cell_angle_gamma   63.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaPb
_chemical_formula_sum   'Ba2 La1 Pb1'
_cell_volume   161.28
_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
  Ba  Ba0  1  0.51  0.0  0.15  1.0
  Ba  Ba1  1  0.0  0.68  0.83  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.98  1.0

data_Ba2LaPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.37
_cell_length_c   7.02
_cell_angle_alpha   112.48
_cell_angle_beta   110.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LaPb
_chemical_formula_sum   'Ba2 La1 Pb1'
_cell_volume   161.28
_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
  Ba  Ba0  1  0.0  0.15  0.63  1.0
  Ba  Ba1  1  0.32  0.15  0.15  1.0
  La  La2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.98  0.98  1.0

Ba Ba La Pb
Ba Ba La Pb 0 1 o - - 0 2 o o o 0 3 o o - 1 2 o + + 1 3 o + o 2 3 o o - 