data_[Cs20K4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.1290]
_cell_length_b [10.4666]
_cell_length_c [14.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs5KSe]
_chemical_formula_sum '[Cs20 K4 Se4]'
_cell_volume [2536.2594]
_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  8  0.1374  0.2474  0.0629  1
  Cs  Cs1  8  0.1519  0.2246  0.5820  1
  Cs  Cs2  4  0.0000  0.0077  0.2500  1
  K  K3  4  0.0000  0.4969  0.2500  1
  Se  Se4  4  0.0000  0.0000  0.0000  1
]