data_BaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPb
_chemical_formula_sum   'Ba2 Pb2'
_cell_volume   179.44
_cell_formula_units_Z   2
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  0.89  0.56  0.91  1.0
  Ba  Ba1  1  0.89  0.44  0.03  1.0
  Pb  Pb2  1  0.89  0.56  0.66  1.0
  Pb  Pb3  1  0.89  0.44  0.28  1.0

data_BaPb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.35
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaPb
_chemical_formula_sum   'Ba2 Pb2'
_cell_volume   179.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.44  0.56  1.0
  Pb  Pb1  2  0.5  0.44  0.81  1.0

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