data_[Cs20Al20F80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.6665]
_cell_length_b [11.6665]
_cell_length_c [12.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsAlF4]
_chemical_formula_sum '[Cs20 Al20 F80]'
_cell_volume [1736.5905]
_cell_formula_units_Z [20]
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
[
  Cs  Cs0  16  0.1596  0.3404  0.8133  1
  Cs  Cs1  4  0.0000  0.0000  0.2500  1
  Al  Al2  16  0.0766  0.2077  0.5000  1
  Al  Al3  4  0.0000  0.5000  0.0000  1
  F  F4  32  0.0786  0.2094  0.3617  1
  F  F5  16  0.0014  0.3443  0.0000  1
  F  F6  16  0.0668  0.1419  0.0000  1
  F  F7  8  0.0000  0.5000  0.1379  1
  F  F8  8  0.2194  0.2806  0.5000  1
]