data_BPPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPPb2
_chemical_formula_sum   'B1 P1 Pb2'
_cell_volume   87.64
_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
  B  B0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.39  0.0  0.0  1.0
  Pb  Pb2  1  0.69  0.76  0.84  1.0
  Pb  Pb3  1  0.69  0.24  0.84  1.0

data_BPPb2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.67
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BPPb2
_chemical_formula_sum   'B1 P1 Pb2'
_cell_volume   87.72
_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
  B  B0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.39  1.0
  Pb  Pb2  2  0.84  0.24  0.69  1.0

B P Pb Pb
B P Pb Pb 0 2 - - - 0 3 - o - 0 1 o o o 1 2 o - - 1 3 o o - 2 3 o + o 