data_[I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6334]
_cell_length_b [5.0820]
_cell_length_c [13.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [I]
_chemical_formula_sum '[I12]'
_cell_volume [606.2985]
_cell_formula_units_Z [12]
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
[
  I  I0  4  0.0828  0.8999  0.1679  1
  I  I1  4  0.2010  0.5947  0.3360  1
  I  I2  2  0.0000  0.2332  0.0000  1
  I  I3  2  0.0000  0.6285  0.5000  1
]