data_[B3H18I3]
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 [R-3m]
_cell_length_a [4.6003]
_cell_length_b [4.6003]
_cell_length_c [16.2692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BH6I]
_chemical_formula_sum '[B3 H18 I3]'
_cell_volume [298.1704]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  H  H1  18  0.0898  0.5449  0.6188  1
  I  I2  3  -0.0000  -0.0000  0.5000  1
]