data_[B2H54C48Br2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2497]
_cell_length_b [8.9817]
_cell_length_c [14.8944]
_cell_angle_alpha [103.0433]
_cell_angle_beta [98.8488]
_cell_angle_gamma [99.6597]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH27C24BrN]
_chemical_formula_sum '[B2 H54 C48 Br2 N2]'
_cell_volume [1038.5636]
_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  2  0.4996  0.3589  0.3387  1
  H  H1  2  0.0012  0.7805  0.8999  1
  H  H2  2  0.0106  0.0448  0.8931  1
  H  H3  2  0.0256  0.3292  0.9354  1
  H  H4  2  0.0351  0.5850  0.3135  1
  H  H5  2  0.0469  0.0493  0.6397  1
  H  H6  2  0.0593  0.7539  0.5409  1
  H  H7  2  0.0624  0.0882  0.3102  1
  H  H8  2  0.0851  0.5434  0.4250  1
  H  H9  2  0.0936  0.6599  0.1716  1
  H  H10  2  0.0939  0.5710  0.6603  1
  H  H11  2  0.1272  0.3170  0.2117  1
  H  H12  2  0.1604  0.5956  0.0645  1
  H  H13  2  0.1604  0.9414  0.3422  1
  H  H14  2  0.1917  0.3511  0.1091  1
  H  H15  2  0.2119  0.2813  0.8016  1
  H  H16  2  0.2678  0.8555  0.7975  1
  H  H17  2  0.2944  0.0605  0.8442  1
  H  H18  2  0.3042  0.9349  0.9209  1
  H  H19  2  0.3057  0.4796  0.3635  1
  H  H20  2  0.3128  0.4580  0.9634  1
  H  H21  2  0.3430  0.3670  0.4395  1
  H  H22  2  0.3715  0.7860  0.3964  1
  H  H23  2  0.3720  0.0386  0.4820  1
  H  H24  2  0.4097  0.6797  0.2878  1
  H  H25  2  0.4411  0.7759  0.1263  1
  H  H26  2  0.4660  0.8861  0.3216  1
  H  H27  2  0.4929  0.7202  0.9862  1
  C  C28  2  0.0183  0.4520  0.6296  1
  C  C29  2  0.0601  0.2391  0.4992  1
  C  C30  2  0.0776  0.0211  0.3632  1
  C  C31  2  0.1029  0.6853  0.1032  1
  C  C32  2  0.1210  0.3402  0.5884  1
  C  C33  2  0.1261  0.9742  0.1177  1
  C  C34  2  0.1296  0.2601  0.1383  1
  C  C35  2  0.1473  0.1278  0.4597  1
  C  C36  2  0.2036  0.8469  0.1158  1
  C  C37  2  0.2190  0.1263  0.1333  1
  C  C38  2  0.2780  0.3341  0.6397  1
  C  C39  2  0.2940  0.3954  0.8129  1
  C  C40  2  0.3012  0.1226  0.5120  1
  C  C41  2  0.3380  0.9557  0.8552  1
  C  C42  2  0.3427  0.4411  0.7355  1
  C  C43  2  0.3490  0.4946  0.9030  1
  C  C44  2  0.3697  0.2257  0.6007  1
  C  C45  2  0.3784  0.8740  0.1270  1
  C  C46  2  0.3951  0.1507  0.1444  1
  C  C47  2  0.4480  0.5887  0.7482  1
  C  C48  2  0.4514  0.6409  0.9161  1
  C  C49  2  0.4605  0.7811  0.3484  1
  C  C50  2  0.4755  0.0228  0.1392  1
  C  C51  2  0.4992  0.3106  0.1603  1
  Br  Br52  2  0.3749  0.7803  0.6087  1
  N  N53  2  0.3745  0.4047  0.3837  1
]