data_[Cl8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7761]
_cell_length_b [7.0237]
_cell_length_c [7.8013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ClF]
_chemical_formula_sum '[Cl8 F8]'
_cell_volume [371.2916]
_cell_formula_units_Z [8]
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
[
  Cl  Cl0  4  0.0937  0.4489  0.3158  1.0
  Cl  Cl1  4  0.1877  0.7374  0.7287  1.0
  F  F2  4  0.0012  0.6340  0.8501  1.0
  F  F3  4  0.1229  0.1374  0.0796  1.0
]