data_[B2H12N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5118]
_cell_length_b [5.5033]
_cell_length_c [4.7014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BH6N]
_chemical_formula_sum '[B2 H12 N2]'
_cell_volume [116.6536]
_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  0.1559  0.8780  0.8400  1
  H  H1  2  0.1125  0.3699  0.1911  1
  H  H2  2  0.2243  0.8655  0.0924  1
  H  H3  2  0.2259  0.4881  0.7759  1
  H  H4  2  0.2342  0.6346  0.4720  1
  H  H5  2  0.2544  0.0634  0.7373  1
  H  H6  2  0.4777  0.1445  0.2989  1
  N  N7  2  0.2937  0.6477  0.6855  1
]