data_Ba3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Pb
_chemical_formula_sum   'Ba3 Pb1'
_cell_volume   180.45
_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  0.01  0.97  0.77  1.0
  Ba  Ba1  1  0.01  0.03  0.77  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.01  0.0  0.0  1.0

data_Ba3Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.55
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba3Pb
_chemical_formula_sum   'Ba3 Pb1'
_cell_volume   180.46
_cell_formula_units_Z   1
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  0.77  0.03  0.01  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.01  1.0

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