data_[Ba2Al4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3907]
_cell_length_b [12.2590]
_cell_length_c [3.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAl2F8]
_chemical_formula_sum '[Ba2 Al4 F16]'
_cell_volume [281.8044]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1
  Al  Al1  4  0.0000  0.3750  0.0000  1
  F  F2  8  0.2204  0.1349  0.0381  1
  F  F3  4  0.0000  0.3085  0.5000  1
  F  F4  4  0.0995  0.5000  0.2591  1
]