data_[Cs12K42]
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 [R-3m]
_cell_length_a [8.7669]
_cell_length_b [8.7669]
_cell_length_c [69.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2K7]
_chemical_formula_sum '[Cs12 K42]'
_cell_volume [4630.4741]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0567  1.0
  Cs  Cs1  6  0.0000  0.0000  0.1517  1.0
  K  K2  18  0.0027  0.5014  0.8882  1.0
  K  K3  9  0.0000  0.5000  0.0000  1.0
  K  K4  6  0.0000  0.0000  0.2776  1.0
  K  K5  6  0.0000  0.0000  0.3893  1.0
  K  K6  3  -0.0000  -0.0000  0.5000  1.0
]