data_NaI(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaI(OF)2
_chemical_formula_sum   'Na2 I2 O4 F4'
_cell_volume   197.68
_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
  Na  Na0  1  0.0  0.0  0.66  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  I  I2  1  0.58  0.3  0.83  1.0
  I  I3  1  0.58  0.7  0.5  1.0
  O  O4  1  0.58  0.42  0.24  1.0
  O  O5  1  0.58  0.42  0.42  1.0
  O  O6  1  0.58  0.58  0.09  1.0
  O  O7  1  0.58  0.58  0.91  1.0
  F  F8  1  0.65  0.76  0.5  1.0
  F  F9  1  0.51  0.76  0.5  1.0
  F  F10  1  0.65  0.24  0.83  1.0
  F  F11  1  0.51  0.24  0.83  1.0

data_NaI(OF)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaI(OF)2
_chemical_formula_sum   'Na2 I2 O4 F4'
_cell_volume   197.68
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.0  0.0  0.66  1.0
  I  I2  1  0.58  0.3  0.83  1.0
  I  I3  1  0.58  0.7  0.5  1.0
  O  O4  1  0.58  0.42  0.24  1.0
  O  O5  1  0.58  0.42  0.42  1.0
  O  O6  1  0.58  0.58  0.09  1.0
  O  O7  1  0.58  0.58  0.91  1.0
  F  F8  1  0.51  0.24  0.83  1.0
  F  F9  1  0.51  0.76  0.5  1.0
  F  F10  1  0.65  0.24  0.83  1.0
  F  F11  1  0.65  0.76  0.5  1.0

Na Na I I O O O O F F F F