data_[Ba8I4O4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5884]
_cell_length_b [4.4305]
_cell_length_c [10.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2IOF]
_chemical_formula_sum '[Ba8 I4 O4 F4]'
_cell_volume [605.6460]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  4  0.0407  0.5000  0.3004  1.0
  Ba  Ba1  4  0.1515  0.0000  0.0601  1.0
  I  I2  4  0.1702  0.0000  0.6313  1.0
  O  O3  4  0.0361  0.0000  0.1757  1.0
  F  F4  4  0.1538  0.5000  0.9326  1.0
]