data_B2PPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2PPb
_chemical_formula_sum   'B2 P1 Pb1'
_cell_volume   60.51
_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  0.49  0.46  0.65  1.0
  B  B1  1  0.49  0.54  0.65  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.97  0.0  0.0  1.0

data_B2PPb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.31
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   B2PPb
_chemical_formula_sum   'B2 P1 Pb1'
_cell_volume   60.54
_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  2  0.65  0.46  0.49  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  -0.0  0.0  0.97  1.0

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