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 [Pm]
_cell_length_a [20.8578]
_cell_length_b [3.1003]
_cell_length_c [20.8578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BI3]
_chemical_formula_sum '[B2 I6]'
_cell_volume [1168.0678]
_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  1  0.4685  0.5000  0.5469  1
  B  B1  1  0.4862  0.0000  0.5206  1
  I  I2  1  0.3167  0.5000  0.1768  1
  I  I3  1  0.3429  0.5000  0.5123  1
  I  I4  1  0.4237  0.0000  0.3921  1
  I  I5  1  0.5304  0.5000  0.6767  1
  I  I6  1  0.6110  0.0000  0.5563  1
  I  I7  1  0.8206  0.5000  0.6182  1
]