data_B2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   6.71
_cell_length_c   8.72
_cell_angle_alpha   91.0
_cell_angle_beta   90.23
_cell_angle_gamma   101.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2(CN2)3
_chemical_formula_sum   'B8 C12 N24'
_cell_volume   279.42
_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  0.85  0.8  0.64  1.0
  B  B1  1  0.33  0.09  0.94  1.0
  B  B2  1  0.66  0.62  0.08  1.0
  B  B3  1  0.18  0.33  0.77  1.0
  B  B4  1  0.93  0.56  0.4  1.0
  B  B5  1  0.58  0.86  0.31  1.0
  B  B6  1  0.88  0.75  0.87  1.0
  B  B7  1  0.63  0.67  0.84  1.0
  C  C8  1  0.82  0.4  0.6  1.0
  C  C9  1  0.29  0.66  0.74  1.0
  C  C10  1  0.27  0.7  0.32  1.0
  C  C11  1  0.72  0.71  0.11  1.0
  C  C12  1  0.53  0.52  0.77  1.0
  C  C13  1  0.22  0.76  0.98  1.0
  C  C14  1  0.24  0.72  0.39  1.0
  C  C15  1  0.4  0.88  0.85  1.0
  C  C16  1  0.69  0.02  0.11  1.0
  C  C17  1  0.79  0.71  0.61  1.0
  C  C18  1  0.98  0.9  0.95  1.0
  C  C19  1  0.11  0.54  0.87  1.0
  N  N20  1  0.03  0.54  0.21  1.0
  N  N21  1  0.71  0.17  0.17  1.0
  N  N22  1  0.17  0.46  0.08  1.0
  N  N23  1  0.56  0.48  0.47  1.0
  N  N24  1  0.33  0.53  0.04  1.0
  N  N25  1  0.48  0.88  0.5  1.0
  N  N26  1  0.01  0.94  0.74  1.0
  N  N27  1  0.34  0.96  0.63  1.0
  N  N28  1  0.18  0.89  0.67  1.0
  N  N29  1  0.58  0.94  0.74  1.0
  N  N30  1  0.8  0.25  0.54  1.0
  N  N31  1  0.86  0.33  0.97  1.0
  N  N32  1  0.79  0.74  0.96  1.0
  N  N33  1  0.95  0.94  0.24  1.0
  N  N34  1  0.09  0.29  0.93  1.0
  N  N35  1  0.19  0.7  0.35  1.0
  N  N36  1  0.5  0.47  0.97  1.0
  N  N37  1  0.99  0.5  0.63  1.0
  N  N38  1  0.42  0.13  0.79  1.0
  N  N39  1  0.32  0.72  0.36  1.0
  N  N40  1  0.93  0.48  0.97  1.0
  N  N41  1  0.52  0.92  0.08  1.0
  N  N42  1  0.65  0.09  0.74  1.0
  N  N43  1  0.72  0.68  0.75  1.0

data_B2(CN2)3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.87
_cell_length_b   6.71
_cell_length_c   8.72
_cell_angle_alpha   91.0
_cell_angle_beta   90.23
_cell_angle_gamma   101.4
_symmetry_Int_Tables_number   2
_chemical_formula_structural   B2(CN2)3
_chemical_formula_sum   'B8 C12 N24'
_cell_volume   279.42
_cell_formula_units_Z   4
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  0.07  0.88  0.59  1.0
  B  B1  2  0.32  0.65  0.96  1.0
  B  B2  2  0.38  0.46  0.49  1.0
  B  B3  2  0.41  0.41  0.72  1.0
  C  C4  2  0.02  0.49  0.96  1.0
  C  C5  2  0.04  0.45  0.38  1.0
  C  C6  2  0.14  0.67  0.49  1.0
  C  C7  2  0.28  0.31  0.41  1.0
  C  C8  2  0.44  0.81  0.76  1.0
  C  C9  2  0.46  0.5  0.75  1.0
  N  N10  2  0.06  0.51  0.0  1.0
  N  N11  2  0.07  0.32  0.69  1.0
  N  N12  2  0.08  0.75  0.27  1.0
  N  N13  2  0.17  0.92  0.43  1.0
  N  N14  2  0.23  0.67  0.15  1.0
  N  N15  2  0.25  0.26  0.61  1.0
  N  N16  2  0.27  0.71  0.72  1.0
  N  N17  2  0.31  0.27  0.11  1.0
  N  N18  2  0.32  0.73  0.38  1.0
  N  N19  2  0.4  0.88  0.38  1.0
  N  N20  2  0.46  0.96  0.81  1.0
  N  N21  2  0.46  0.47  0.39  1.0

B B B B B B B B C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N
B B B B B B B B C C C C C C C C C C C C N N N N N N N N N N N N N N N N N N N N N N N N 0 17 o o o 1 15 o - o 1 38 o o o 2 11 o o o 3 34 o o o 3 19 o o o 4 23 o o o 4 20 + o o 4 35 + o o 4 14 + o o 4 10 + o o 5 39 o o o 5 14 o o o 5 10 o o o 5 25 o o o 5 33 o o o 6 32 o o o 6 13 + o o 6 18 o o o 7 43 o o o 7 9 o o o 7 12 o o o 8 30 o o o 8 37 o o o 8 23 o o o 9 37 - o o 9 19 o o o 9 28 o o o 9 12 o o o 9 43 o o o 9 15 o o o 10 35 o o o 10 39 o o o 10 20 o o o 11 33 o o o 12 43 o o o 13 19 o o o 13 32 - o o 13 18 - o o 13 24 o o + 13 15 o o o 13 41 o o + 14 35 o o o 14 39 o o o 14 25 o o o 15 29 o o o 16 41 o - o 16 21 o o o 16 33 o - o 17 23 o o o 18 32 o o o 19 40 - o o 20 22 o o o 20 35 o o o 21 33 o - o 22 24 o o o 23 30 o o o 24 36 o o - 25 39 o o o 25 27 o o o 26 28 o o o 27 28 o o o 29 42 o + o 31 40 o o o 31 34 + o o 38 42 o o o 