data_BaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   64.74
_cell_angle_beta   64.74
_cell_angle_gamma   64.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPb
_chemical_formula_sum   'Ba2 Pb2'
_cell_volume   156.68
_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  0.0  0.0  0.93  1.0
  Ba  Ba1  1  0.0  0.0  0.88  1.0
  Pb  Pb2  1  0.0  0.0  0.51  1.0
  Pb  Pb3  1  0.0  0.0  0.3  1.0

data_BaPb
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   9.89
_cell_length_b   6.27
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   120.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BaPb
_chemical_formula_sum   'Ba4 Pb4'
_cell_volume   313.36
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Ba  Ba0  4  0.0  0.0  0.47  1.0
  Pb  Pb1  4  0.0  0.0  0.11  1.0

Ba Ba Pb Pb