data_[I4]
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 [P2_1/m]
_cell_length_a [5.0325]
_cell_length_b [9.4347]
_cell_length_c [5.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [I]
_chemical_formula_sum '[I4]'
_cell_volume [223.1636]
_cell_formula_units_Z [4]
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  2  0.3011  0.2500  0.1266  1.0
  I  I1  2  0.5000  0.0000  0.5000  1.0
]