data_[Ba8Ti4O4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.6058]
_cell_length_b [9.4393]
_cell_length_c [7.3290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba2TiOF6]
_chemical_formula_sum '[Ba8 Ti4 O4 F24]'
_cell_volume [645.3237]
_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  0.0004  0.1729  0.9993  1.0
  Ba  Ba1  4  0.2982  0.1210  0.8438  1.0
  Ti  Ti2  4  0.1737  0.4936  0.9138  1.0
  O  O3  4  0.1688  0.4376  0.1357  1.0
  F  F4  4  0.0795  0.3180  0.7355  1.0
  F  F5  4  0.1143  0.0413  0.3919  1.0
  F  F6  4  0.2733  0.3317  0.5506  1.0
  F  F7  4  0.3002  0.1454  0.2164  1.0
  F  F8  4  0.3545  0.4065  0.0201  1.0
  F  F9  4  0.4863  0.0871  0.7360  1.0
]