data_[Cs4K12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4661]
_cell_length_b [15.6657]
_cell_length_c [10.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsK3]
_chemical_formula_sum '[Cs4 K12]'
_cell_volume [1350.2043]
_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
[
  Cs  Cs0  4  0.0680  0.7500  0.6164  1.0
  K  K1  8  0.2315  0.0066  0.8701  1.0
  K  K2  4  0.0819  0.7500  0.1294  1.0
]