data_Ba2PdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.92
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PdPb
_chemical_formula_sum   'Ba2 Pd1 Pb1'
_cell_volume   138.69
_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  0.87  0.96  0.97  1.0
  Ba  Ba1  1  0.97  0.96  0.12  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.97  0.0  0.54  1.0

data_Ba2PdPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.92
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PdPb
_chemical_formula_sum   'Ba2 Pd1 Pb1'
_cell_volume   138.69
_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  0.87  0.96  0.97  1.0
  Ba  Ba1  1  0.97  0.96  0.12  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.97  0.0  0.54  1.0

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