data_BPPbO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPPbO5
_chemical_formula_sum   'B3 P3 Pb3 O15'
_cell_volume   280.18
_cell_formula_units_Z   3
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  0.34  0.59  0.0  1.0
  B  B1  1  0.19  0.0  0.28  1.0
  B  B2  1  0.9  0.36  0.55  1.0
  P  P18  1  0.61  0.41  0.14  1.0
  P  P19  1  0.05  0.55  0.42  1.0
  P  P20  1  0.78  0.0  0.69  1.0
  Pb  Pb21  1  0.09  0.62  0.0  1.0
  Pb  Pb22  1  0.7  0.0  0.28  1.0
  Pb  Pb23  1  0.65  0.34  0.55  1.0
  O  O3  1  0.39  0.67  0.14  1.0
  O  O4  1  0.88  0.01  0.27  1.0
  O  O5  1  0.71  0.69  0.14  1.0
  O  O6  1  0.21  0.11  0.01  1.0
  O  O7  1  0.93  0.49  0.14  1.0
  O  O8  1  0.37  0.47  0.41  1.0
  O  O9  1  0.77  0.85  0.55  1.0
  O  O10  1  0.15  0.27  0.42  1.0
  O  O11  1  0.32  0.95  0.29  1.0
  O  O12  1  0.95  0.29  0.42  1.0
  O  O13  1  0.56  0.82  0.69  1.0
  O  O14  1  0.36  0.06  0.82  1.0
  O  O15  1  0.57  0.0  0.69  1.0
  O  O16  1  0.8  0.9  0.56  1.0
  O  O17  1  0.12  0.14  0.7  1.0

data_BPPbO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.83
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPPbO5
_chemical_formula_sum   'B3 P3 Pb3 O15'
_cell_volume   280.18
_cell_formula_units_Z   3
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  0.34  0.59  1.0
  B  B1  1  0.28  0.19  0.0  1.0
  B  B2  1  0.55  0.9  0.36  1.0
  P  P3  1  0.14  0.61  0.41  1.0
  P  P4  1  0.42  0.05  0.55  1.0
  P  P5  1  0.69  0.78  0.0  1.0
  Pb  Pb6  1  0.0  0.09  0.62  1.0
  Pb  Pb7  1  0.28  0.7  0.0  1.0
  Pb  Pb8  1  0.55  0.65  0.34  1.0
  O  O9  1  0.01  0.21  0.11  1.0
  O  O10  1  0.14  0.39  0.67  1.0
  O  O11  1  0.14  0.71  0.69  1.0
  O  O12  1  0.14  0.93  0.49  1.0
  O  O13  1  0.27  0.88  0.01  1.0
  O  O14  1  0.29  0.32  0.95  1.0
  O  O15  1  0.41  0.37  0.47  1.0
  O  O16  1  0.42  0.15  0.27  1.0
  O  O17  1  0.42  0.95  0.29  1.0
  O  O18  1  0.55  0.77  0.85  1.0
  O  O19  1  0.56  0.8  0.9  1.0
  O  O20  1  0.69  0.56  0.82  1.0
  O  O21  1  0.69  0.57  0.0  1.0
  O  O22  1  0.7  0.12  0.14  1.0
  O  O23  1  0.82  0.36  0.06  1.0

B B B P P P Pb Pb Pb O O O O O O O O O O O O O O O
B B B P P P Pb Pb Pb O O O O O O O O O O O O O O O 0 9 o o o 1 17 o - o 1 12 o o o 2 18 o o o 2 4 + o o 2 8 o o o 3 11 o o o 3 13 o o o 4 18 - o o 5 19 o - o 5 21 o o o 5 22 o - o 5 15 o - o 5 23 + o o 6 13 - o o 7 10 o o o 10 11 o - o 12 20 o o - 12 23 o o - 14 16 o o o 15 22 o o o 15 23 + + o 16 18 - o o 16 23 o o o 19 21 o + o 20 23 o o o 20 21 o o o 22 23 + + o 