data_[I4F2]
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 [P-1]
_cell_length_a [4.8542]
_cell_length_b [6.2309]
_cell_length_c [7.8232]
_cell_angle_alpha [90.8303]
_cell_angle_beta [92.7482]
_cell_angle_gamma [100.7896]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [I2F]
_chemical_formula_sum '[I4 F2]'
_cell_volume [232.1057]
_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  0.3319  0.3152  0.7647  1.0
  I  I1  1  0.0000  0.0000  0.5000  1.0
  I  I2  1  0.5000  0.0000  0.0000  1.0
  F  F3  2  0.0922  0.7456  0.6350  1.0
]