data_BH6N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   5.37
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   92.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH6N
_chemical_formula_sum   'B2 H12 N2'
_cell_volume   105.09
_cell_formula_units_Z   2
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  0.47  0.73  0.72  1.0
  B  B1  1  0.67  0.04  0.8  1.0
  H  H2  1  0.12  0.98  0.47  1.0
  H  H3  1  0.68  0.68  0.87  1.0
  H  H4  1  0.17  0.59  1.0  1.0
  H  H5  1  0.01  0.37  0.21  1.0
  H  H6  1  0.12  0.46  0.33  1.0
  H  H7  1  0.08  0.72  0.09  1.0
  H  H8  1  0.05  0.4  0.43  1.0
  H  H9  1  0.01  0.77  0.19  1.0
  H  H10  1  0.13  0.06  0.32  1.0
  H  H11  1  0.97  0.28  0.53  1.0
  H  H12  1  0.46  0.99  0.65  1.0
  H  H13  1  0.02  0.66  0.06  1.0
  N  N14  1  0.82  0.47  0.43  1.0
  N  N15  1  0.31  0.78  0.1  1.0

data_BH6N
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.53
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH6N
_chemical_formula_sum   'B2 H12 N2'
_cell_volume   105.09
_cell_formula_units_Z   2
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  0.33  0.2  0.96  1.0
  B  B1  1  0.53  0.28  0.27  1.0
  H  H2  1  0.03  0.47  0.72  1.0
  H  H3  1  0.32  0.13  0.32  1.0
  H  H4  1  0.54  0.35  0.01  1.0
  H  H5  1  0.83  0.0  0.41  1.0
  H  H6  1  0.87  0.68  0.94  1.0
  H  H7  1  0.88  0.67  0.54  1.0
  H  H8  1  0.88  0.53  0.02  1.0
  H  H9  1  0.92  0.91  0.28  1.0
  H  H10  1  0.95  0.57  0.6  1.0
  H  H11  1  0.98  0.94  0.34  1.0
  H  H12  1  0.99  0.81  0.23  1.0
  H  H13  1  0.99  0.79  0.63  1.0
  N  N14  1  0.18  0.57  0.53  1.0
  N  N15  1  0.69  0.9  0.22  1.0

B B H H H H H H H H H H H H N N
B B H H H H H H H H H H H H N N 0 3 o o o 1 12 o - o 2 10 o + o 4 13 o o + 4 7 o o + 4 15 o o + 5 6 o o o 6 8 o o o 7 13 o o o 7 9 o o o 7 15 o o o 8 11 - o o 8 14 - o o 11 14 o o o 