data_[B48H64]
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
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.8993]
_cell_length_b [10.4300]
_cell_length_c [13.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [B3H4]
_chemical_formula_sum '[B48 H64]'
_cell_volume [1623.1133]
_cell_formula_units_Z [16]
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  4  0.0022  0.1211  0.1147  1
  B  B1  4  0.0237  0.7113  0.6034  1
  B  B2  4  0.0268  0.7639  0.9033  1
  B  B3  4  0.0359  0.9506  0.7308  1
  B  B4  4  0.0520  0.0995  0.3332  1
  B  B5  4  0.0879  0.3887  0.1316  1
  B  B6  4  0.0923  0.9099  0.8661  1
  B  B7  4  0.1046  0.0980  0.2102  1
  B  B8  4  0.1078  0.2355  0.1331  1
  B  B9  4  0.1143  0.8124  0.6770  1
  B  B10  4  0.1552  0.7700  0.8323  1
  B  B11  4  0.2167  0.3286  0.0853  1
  H  H12  4  0.0185  0.9395  0.5395  1
  H  H13  4  0.0190  0.7665  0.9946  1
  H  H14  4  0.0251  0.6532  0.8727  1
  H  H15  4  0.0648  0.6437  0.5389  1
  H  H16  4  0.0684  0.0585  0.7204  1
  H  H17  4  0.0688  0.2222  0.3496  1
  H  H18  4  0.0761  0.5008  0.1388  1
  H  H19  4  0.0984  0.0302  0.3924  1
  H  H20  4  0.1205  0.9853  0.9299  1
  H  H21  4  0.1287  0.7178  0.7378  1
  H  H22  4  0.1807  0.0259  0.1927  1
  H  H23  4  0.1997  0.8826  0.8361  1
  H  H24  4  0.2086  0.2101  0.0685  1
  H  H25  4  0.2097  0.8641  0.6578  1
  H  H26  4  0.2324  0.7014  0.8518  1
  H  H27  4  0.2458  0.3817  0.0088  1
]