data_[Cs1K1Al1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.9567]
_cell_length_b [5.9567]
_cell_length_c [5.4219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CsKAlF6]
_chemical_formula_sum '[Cs1 K1 Al1 F6]'
_cell_volume [166.6086]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.1057  1.0
  K  K1  1  0.0000  0.0000  0.6354  1.0
  Al  Al2  1  0.3333  0.6667  0.4627  1.0
  F  F3  3  0.0445  0.5223  0.6581  1.0
  F  F4  3  0.1878  0.3756  0.2720  1.0
]