data_BP4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   13.91
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP4Pb
_chemical_formula_sum   'B4 P16 Pb4'
_cell_volume   587.77
_cell_formula_units_Z   4
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  0.94  0.54  1.0
  B  B1  1  0.86  0.02  0.85  1.0
  B  B2  1  0.0  0.97  0.85  1.0
  B  B3  1  0.86  0.9  0.54  1.0
  P  P4  1  0.28  0.36  0.04  1.0
  P  P5  1  0.58  0.51  0.74  1.0
  P  P6  1  0.44  0.36  0.65  1.0
  P  P7  1  0.14  0.51  0.34  1.0
  P  P8  1  0.44  0.56  0.34  1.0
  P  P9  1  0.14  0.4  0.65  1.0
  P  P10  1  0.28  0.56  0.74  1.0
  P  P11  1  0.58  0.4  0.04  1.0
  P  P12  1  0.04  0.26  0.75  1.0
  P  P13  1  0.82  0.61  0.44  1.0
  P  P14  1  0.68  0.26  0.95  1.0
  P  P15  1  0.9  0.61  0.64  1.0
  P  P16  1  0.68  0.66  0.64  1.0
  P  P17  1  0.9  0.3  0.95  1.0
  P  P18  1  0.04  0.66  0.44  1.0
  P  P19  1  0.82  0.3  0.75  1.0
  Pb  Pb20  1  0.0  0.0  0.0  1.0
  Pb  Pb21  1  0.86  0.96  0.69  1.0
  Pb  Pb22  1  0.0  0.0  0.69  1.0
  Pb  Pb23  1  0.86  0.96  0.0  1.0

data_BP4Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   7.39
_cell_length_c   13.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP4Pb
_chemical_formula_sum   'B4 P16 Pb4'
_cell_volume   587.77
_cell_formula_units_Z   4
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  0.15  0.03  1.0
  B  B1  1  0.0  0.46  0.06  1.0
  B  B2  1  0.14  0.15  0.98  1.0
  B  B3  1  0.14  0.46  0.1  1.0
  P  P4  1  0.1  0.05  0.7  1.0
  P  P5  1  0.1  0.36  0.39  1.0
  P  P6  1  0.18  0.25  0.7  1.0
  P  P7  1  0.18  0.56  0.39  1.0
  P  P8  1  0.32  0.05  0.74  1.0
  P  P9  1  0.32  0.36  0.34  1.0
  P  P10  1  0.42  0.26  0.49  1.0
  P  P11  1  0.42  0.96  0.6  1.0
  P  P12  1  0.56  0.35  0.64  1.0
  P  P13  1  0.56  0.66  0.44  1.0
  P  P14  1  0.72  0.26  0.44  1.0
  P  P15  1  0.72  0.96  0.64  1.0
  P  P16  1  0.86  0.35  0.6  1.0
  P  P17  1  0.86  0.66  0.49  1.0
  P  P18  1  0.96  0.25  0.74  1.0
  P  P19  1  0.96  0.56  0.34  1.0
  Pb  Pb20  1  0.0  0.0  0.0  1.0
  Pb  Pb21  1  0.0  0.31  0.0  1.0
  Pb  Pb22  1  0.14  -0.0  0.04  1.0
  Pb  Pb23  1  0.14  0.31  0.04  1.0

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