data_[B2I6]
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 [P6/mmm]
_cell_length_a [12.2316]
_cell_length_b [12.2316]
_cell_length_c [15.0001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BI3]
_chemical_formula_sum '[B2 I6]'
_cell_volume [1943.5436]
_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  0.3333  0.6667  0.5000  1
  I  I1  6  0.2329  0.4658  0.5000  1
]