data_BH4C4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   9.15
_cell_length_c   9.15
_cell_angle_alpha   132.2
_cell_angle_beta   132.2
_cell_angle_gamma   69.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH4C4N5
_chemical_formula_sum   'B2 H8 C8 N10'
_cell_volume   412.81
_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  0.0  0.71  0.75  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  H  H2  1  0.39  0.49  0.36  1.0
  H  H3  1  0.03  0.51  0.36  1.0
  H  H4  1  0.2  0.03  0.61  1.0
  H  H5  1  0.51  0.68  0.11  1.0
  H  H6  1  0.03  0.22  0.39  1.0
  H  H7  1  0.68  0.49  0.89  1.0
  H  H8  1  0.22  0.68  0.14  1.0
  H  H9  1  0.2  0.32  0.14  1.0
  C  C10  1  0.29  0.8  0.66  1.0
  C  C11  1  0.71  0.61  0.66  1.0
  C  C12  1  0.09  0.71  0.91  1.0
  C  C13  1  0.61  1.0  0.41  1.0
  C  C14  1  0.71  0.32  0.09  1.0
  C  C15  1  1.0  0.39  0.6  1.0
  C  C16  1  0.91  1.0  0.84  1.0
  C  C17  1  0.09  0.42  0.84  1.0
  N  N18  1  0.5  0.92  0.81  1.0
  N  N19  1  0.21  0.79  0.31  1.0
  N  N20  1  0.92  0.21  0.56  1.0
  N  N21  1  0.79  0.5  0.07  1.0
  N  N22  1  0.21  0.5  0.44  1.0
  N  N23  1  0.5  0.21  0.94  1.0
  N  N24  1  0.79  0.79  0.69  1.0
  N  N25  1  0.92  0.92  0.19  1.0
  N  N26  1  0.71  0.0  0.75  1.0
  N  N27  1  0.0  0.0  0.5  1.0

data_BH4C4N5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   9.15
_cell_angle_alpha   113.9
_cell_angle_beta   113.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BH4C4N5
_chemical_formula_sum   'B2 H8 C8 N10'
_cell_volume   412.81
_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  0.0  0.0  0.0  1.0
  B  B1  1  0.04  0.75  0.04  1.0
  H  H2  1  0.17  0.36  0.14  1.0
  H  H3  1  0.4  0.21  0.72  1.0
  H  H4  1  0.44  0.6  0.93  1.0
  H  H5  1  0.46  0.92  0.24  1.0
  H  H6  1  0.58  0.41  0.38  1.0
  H  H7  1  0.82  0.94  0.62  1.0
  H  H8  1  0.85  0.33  0.82  1.0
  H  H9  1  0.87  0.98  0.49  1.0
  C  C10  1  0.04  0.95  0.33  1.0
  C  C11  1  0.2  0.81  0.1  1.0
  C  C12  1  0.21  0.6  0.21  1.0
  C  C13  1  0.41  0.8  0.8  1.0
  C  C14  1  0.42  0.75  0.33  1.0
  C  C15  1  0.77  0.38  0.06  1.0
  C  C16  1  0.85  0.94  0.94  1.0
  C  C17  1  0.86  0.37  0.57  1.0
  N  N18  1  0.27  0.27  0.35  1.0
  N  N19  1  0.36  0.64  0.44  1.0
  N  N20  1  0.5  0.5  0.5  1.0
  N  N21  1  0.53  0.11  0.32  1.0
  N  N22  1  0.56  0.28  0.78  1.0
  N  N23  1  0.73  0.44  0.23  1.0
  N  N24  1  0.75  0.04  0.04  1.0
  N  N25  1  0.89  0.31  0.39  1.0
  N  N26  1  0.9  0.9  0.11  1.0
  N  N27  1  0.94  0.23  0.73  1.0

B B H H H H H H H H C C C C C C C C N N N N N N N N N N
B B H H H H H H H H C C C C C C C C N N N N N N N N N N 0 12 o o o 0 24 - o o 1 16 - - - 1 24 - - - 2 9 o o o 3 22 o o o 4 27 o o o 4 25 - - o 5 21 o o o 5 7 o o - 5 13 o o o 6 15 - o o 6 25 - - o 7 21 o o + 8 19 o o o 8 17 o o - 10 18 o o o 11 24 o o o 13 26 o + o 14 23 o o - 15 20 o o o 15 17 + o o 16 24 o o o 16 26 o + o 17 20 - o o 19 25 - o o 20 27 + o o 24 26 o + o 25 27 + + o 