data_[Cs4K4S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6889]
_cell_length_b [10.5668]
_cell_length_c [8.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsKS4]
_chemical_formula_sum '[Cs4 K4 S16]'
_cell_volume [890.8688]
_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  0.0000  0.1359  0.2500  1
  K  K1  4  0.0000  0.3144  0.7500  1
  S  S2  8  0.2186  0.1156  0.0879  1
  S  S3  8  0.2442  0.2901  0.2022  1
]