data_[I4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6515]
_cell_length_b [7.8741]
_cell_length_c [6.7696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [IF3]
_chemical_formula_sum '[I4 F12]'
_cell_volume [301.2488]
_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  4  0.0000  0.1140  0.2500  1.0
  F  F1  8  0.0000  0.1576  0.5503  1.0
  F  F2  4  0.0000  0.3570  0.2500  1.0
]