data_[B3I9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [12.8475]
_cell_length_b [12.8475]
_cell_length_c [15.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [BI3]
_chemical_formula_sum '[B3 I9]'
_cell_volume [2175.7114]
_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  0.1973  0.4969  1
  I  I1  6  0.1668  0.3542  0.4981  1
  I  I2  2  0.3333  0.6667  0.5114  1
  I  I3  1  0.0000  0.0000  0.4983  1
]