data_[I7F5]
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 [P31m]
_cell_length_a [13.3323]
_cell_length_b [13.3323]
_cell_length_c [16.2854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [I7F5]
_chemical_formula_sum '[I7 F5]'
_cell_volume [2506.9054]
_cell_formula_units_Z [1]
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  6  0.1178  0.5574  0.5264  1
  I  I1  1  0.0000  0.0000  0.4475  1
  F  F2  3  0.0000  0.1485  0.4475  1
  F  F3  2  0.3333  0.6667  0.5257  1
]