data_B2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   16.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Pb
_chemical_formula_sum   'B16 Pb8'
_cell_volume   335.8
_cell_formula_units_Z   8
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  0.83  0.15  1.0
  B  B1  1  0.45  0.42  0.95  1.0
  B  B2  1  0.45  0.42  0.1  1.0
  B  B3  1  0.0  0.83  1.0  1.0
  B  B4  1  0.23  0.13  0.05  1.0
  B  B5  1  0.45  0.0  0.05  1.0
  B  B6  1  0.77  0.13  0.05  1.0
  B  B7  1  0.23  0.13  0.0  1.0
  B  B8  1  0.45  0.0  0.0  1.0
  B  B9  1  0.77  0.13  0.0  1.0
  B  B10  1  0.08  0.36  0.07  1.0
  B  B11  1  0.0  0.77  0.07  1.0
  B  B12  1  0.92  0.36  0.07  1.0
  B  B13  1  0.37  0.89  0.02  1.0
  B  B14  1  0.45  0.48  0.02  1.0
  B  B15  1  0.54  0.89  0.02  1.0
  Pb  Pb16  1  0.0  0.0  0.52  1.0
  Pb  Pb17  1  0.0  0.0  0.57  1.0
  Pb  Pb18  1  0.0  0.0  0.48  1.0
  Pb  Pb19  1  0.0  0.0  0.62  1.0
  Pb  Pb20  1  0.0  0.83  0.68  1.0
  Pb  Pb21  1  0.45  0.42  0.41  1.0
  Pb  Pb22  1  0.45  0.42  0.73  1.0
  Pb  Pb23  1  0.0  0.83  0.36  1.0

data_B2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   16.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Pb
_chemical_formula_sum   'B16 Pb8'
_cell_volume   335.8
_cell_formula_units_Z   8
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  0.77  0.07  1.0
  B  B1  1  0.0  0.83  0.15  1.0
  B  B2  1  0.0  0.83  1.0  1.0
  B  B3  1  0.08  0.36  0.07  1.0
  B  B4  1  0.23  0.13  0.0  1.0
  B  B5  1  0.23  0.13  0.05  1.0
  B  B6  1  0.37  0.89  0.02  1.0
  B  B7  1  0.45  0.0  0.0  1.0
  B  B8  1  0.45  0.0  0.05  1.0
  B  B9  1  0.45  0.42  0.1  1.0
  B  B10  1  0.45  0.42  0.95  1.0
  B  B11  1  0.45  0.48  0.02  1.0
  B  B12  1  0.54  0.89  0.02  1.0
  B  B13  1  0.77  0.13  0.0  1.0
  B  B14  1  0.77  0.13  0.05  1.0
  B  B15  1  0.92  0.36  0.07  1.0
  Pb  Pb16  1  0.0  0.0  0.48  1.0
  Pb  Pb17  1  0.0  0.0  0.52  1.0
  Pb  Pb18  1  0.0  0.0  0.57  1.0
  Pb  Pb19  1  0.0  0.0  0.62  1.0
  Pb  Pb20  1  0.0  0.83  0.36  1.0
  Pb  Pb21  1  0.0  0.83  0.68  1.0
  Pb  Pb22  1  0.45  0.42  0.41  1.0
  Pb  Pb23  1  0.45  0.42  0.73  1.0

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