data_[B40H52I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0531]
_cell_length_b [14.3449]
_cell_length_c [10.5375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B10H13I]
_chemical_formula_sum '[B40 H52 I4]'
_cell_volume [947.2706]
_cell_formula_units_Z [4]
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  0.0072  0.6281  0.9056  1
  B  B1  4  0.0117  0.7485  0.4018  1
  B  B2  4  0.0133  0.0699  0.7454  1
  B  B3  4  0.0380  0.2083  0.2640  1
  B  B4  4  0.1611  0.1860  0.7524  1
  B  B5  4  0.2316  0.7177  0.3703  1
  B  B6  4  0.2333  0.5804  0.7474  1
  B  B7  4  0.2381  0.5750  0.9121  1
  B  B8  4  0.2540  0.6883  0.9825  1
  B  B9  4  0.3812  0.6664  0.8772  1
  H  H10  4  0.0299  0.5997  0.6513  1
  H  H11  4  0.0470  0.2036  0.0272  1
  H  H12  4  0.0818  0.0898  0.5362  1
  H  H13  4  0.1202  0.0023  0.7935  1
  H  H14  4  0.1226  0.2205  0.8553  1
  H  H15  4  0.1268  0.1399  0.3268  1
  H  H16  4  0.1476  0.7128  0.2293  1
  H  H17  4  0.3000  0.6669  0.7362  1
  H  H18  4  0.3196  0.5102  0.9884  1
  H  H19  4  0.3389  0.6493  0.4119  1
  H  H20  4  0.3507  0.1820  0.8053  1
  H  H21  4  0.3735  0.7004  0.1063  1
  H  H22  4  0.4309  0.1707  0.5805  1
  I  I23  4  0.3625  0.0153  0.1506  1
]