data_BPb2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPb2O3F
_chemical_formula_sum   'B6 Pb12 O18 F6'
_cell_volume   706.55
_cell_formula_units_Z   6
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  0.98  0.38  0.14  1.0
  B  B1  1  0.69  0.35  0.14  1.0
  B  B2  1  0.33  0.11  0.14  1.0
  B  B3  1  0.73  0.04  0.71  1.0
  B  B4  1  0.01  0.07  0.71  1.0
  B  B5  1  0.38  0.3  0.71  1.0
  Pb  Pb6  1  0.54  0.4  0.01  1.0
  Pb  Pb7  1  0.12  0.08  0.01  1.0
  Pb  Pb8  1  0.34  0.35  0.01  1.0
  Pb  Pb9  1  0.17  0.02  0.58  1.0
  Pb  Pb10  1  0.58  0.33  0.58  1.0
  Pb  Pb11  1  0.37  0.07  0.58  1.0
  Pb  Pb12  1  0.17  0.02  0.84  1.0
  Pb  Pb13  1  0.58  0.33  0.84  1.0
  Pb  Pb14  1  0.37  0.07  0.84  1.0
  Pb  Pb15  1  0.54  0.4  0.27  1.0
  Pb  Pb16  1  0.12  0.08  0.27  1.0
  Pb  Pb17  1  0.34  0.35  0.27  1.0
  O  O18  1  0.37  0.42  0.14  1.0
  O  O19  1  0.97  0.53  0.14  1.0
  O  O20  1  0.67  0.89  0.14  1.0
  O  O21  1  0.34  0.0  0.71  1.0
  O  O22  1  0.74  0.89  0.71  1.0
  O  O23  1  0.04  0.52  0.71  1.0
  O  O24  1  0.32  0.37  0.91  1.0
  O  O25  1  0.03  0.78  0.91  1.0
  O  O26  1  0.65  0.69  0.91  1.0
  O  O27  1  0.38  0.05  0.49  1.0
  O  O28  1  0.68  0.64  0.49  1.0
  O  O29  1  0.05  0.73  0.49  1.0
  O  O30  1  0.38  0.05  0.94  1.0
  O  O31  1  0.68  0.64  0.94  1.0
  O  O32  1  0.05  0.73  0.94  1.0
  O  O33  1  0.32  0.37  0.36  1.0
  O  O34  1  0.03  0.78  0.36  1.0
  O  O35  1  0.65  0.69  0.36  1.0
  F  F36  1  0.0  0.28  0.31  1.0
  F  F37  1  0.71  0.14  0.88  1.0
  F  F38  1  0.71  0.14  0.54  1.0
  F  F39  1  0.0  0.28  0.97  1.0
  F  F40  1  0.0  0.0  0.43  1.0
  F  F41  1  0.0  0.0  0.0  1.0

data_BPb2O3F
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPb2O3F
_chemical_formula_sum   'B6 Pb12 O18 F6'
_cell_volume   706.55
_cell_formula_units_Z   6
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  0.01  0.07  0.71  1.0
  B  B1  1  0.33  0.11  0.14  1.0
  B  B2  1  0.38  0.3  0.71  1.0
  B  B3  1  0.69  0.35  0.14  1.0
  B  B4  1  0.73  0.04  0.71  1.0
  B  B5  1  0.98  0.38  0.14  1.0
  Pb  Pb6  1  0.12  0.08  0.01  1.0
  Pb  Pb7  1  0.12  0.08  0.27  1.0
  Pb  Pb8  1  0.17  0.02  0.58  1.0
  Pb  Pb9  1  0.17  0.02  0.84  1.0
  Pb  Pb10  1  0.34  0.35  0.01  1.0
  Pb  Pb11  1  0.34  0.35  0.27  1.0
  Pb  Pb12  1  0.37  0.07  0.58  1.0
  Pb  Pb13  1  0.37  0.07  0.84  1.0
  Pb  Pb14  1  0.54  0.4  0.01  1.0
  Pb  Pb15  1  0.54  0.4  0.27  1.0
  Pb  Pb16  1  0.58  0.33  0.58  1.0
  Pb  Pb17  1  0.58  0.33  0.84  1.0
  O  O18  1  0.03  0.78  0.36  1.0
  O  O19  1  0.03  0.78  0.91  1.0
  O  O20  1  0.04  0.52  0.71  1.0
  O  O21  1  0.05  0.73  0.49  1.0
  O  O22  1  0.05  0.73  0.94  1.0
  O  O23  1  0.32  0.37  0.36  1.0
  O  O24  1  0.32  0.37  0.91  1.0
  O  O25  1  0.34  0.0  0.71  1.0
  O  O26  1  0.37  0.42  0.14  1.0
  O  O27  1  0.38  0.05  0.49  1.0
  O  O28  1  0.38  0.05  0.94  1.0
  O  O29  1  0.65  0.69  0.36  1.0
  O  O30  1  0.65  0.69  0.91  1.0
  O  O31  1  0.67  0.89  0.14  1.0
  O  O32  1  0.68  0.64  0.49  1.0
  O  O33  1  0.68  0.64  0.94  1.0
  O  O34  1  0.74  0.89  0.71  1.0
  O  O35  1  0.97  0.53  0.14  1.0
  F  F36  1  0.0  0.0  0.0  1.0
  F  F37  1  0.0  0.0  0.43  1.0
  F  F38  1  0.0  0.28  0.31  1.0
  F  F39  1  0.0  0.28  0.97  1.0
  F  F40  1  0.71  0.14  0.54  1.0
  F  F41  1  0.71  0.14  0.88  1.0

B B B B B B Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O O O F F F F F F
B B B B B B Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb O O O O O O O O O O O O O O O O O O F F F F F F 0 19 o o o 0 1 o o o 0 20 o - o 0 36 + o o 1 19 o o o 1 2 o o o 1 20 o - o 2 7 o o o 2 16 o o o 2 8 o o o 2 18 o o o 2 17 o o o 2 6 o o o 2 15 o o o 2 20 o - o 3 22 o - o 3 4 + o o 3 23 + o o 3 37 o o o 3 38 o o o 4 22 - - o 4 5 o o o 4 23 o - o 4 23 o o o 5 9 o o o 5 12 o o o 5 11 o o o 5 21 o o o 5 14 o o o 5 10 o o o 5 13 o o o 5 23 o o o 6 8 o o o 6 18 o o o 6 20 o o o 7 41 o o o 7 20 - - o 7 39 o o - 8 24 o o - 8 18 o o o 8 20 o o o 8 39 o o - 9 11 o o o 9 21 o o o 9 23 o - o 9 29 o - o 9 40 o o o 10 11 o o o 10 38 o o o 10 23 + o o 11 27 o o o 11 21 o o o 11 23 o - o 11 38 o o o 12 14 o o o 12 21 o o o 12 23 o - o 13 30 o o o 13 14 o o o 13 24 o o o 13 37 o o o 13 23 + o o 14 30 o o o 14 21 o o o 14 23 o - o 14 37 o o o 15 17 o o o 15 18 o o o 15 20 o o o 15 35 o o o 16 36 o o o 16 17 o o o 16 20 - - o 16 40 o o o 17 33 o o o 17 18 o o o 17 20 o o o 17 36 o o o 18 20 o o o 20 31 o o - 20 26 o o - 20 35 o o o 20 41 + + o 20 39 + + - 20 36 + + o 21 23 o - o 22 23 + + o 23 38 - o o 23 37 - o o 23 29 o o o 23 32 o o o 23 25 o o o 23 24 o o o 24 39 o o o 25 32 o o o 26 31 o o o 27 29 o - o 27 38 o o o 28 35 o o o 28 29 + o o 28 40 + + o 29 40 o + o 29 34 o o o 30 37 o o o 33 35 o o o 33 36 o o o 34 40 o + o 34 35 - o o 35 40 + + o 36 40 o o o 37 39 + o o 39 41 o o + 