data_[I2F2]
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 [C2/m]
_cell_length_a [5.2795]
_cell_length_b [8.0404]
_cell_length_c [3.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [IF]
_chemical_formula_sum '[I2 F2]'
_cell_volume [114.0846]
_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
[
  I  I0  2  0.0000  0.5000  0.5000  1
  F  F1  2  0.0000  0.0000  0.0000  1
]