data_[K20Hf8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4388]
_cell_length_b [8.4495]
_cell_length_c [17.4649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K5(HfSe3)2]
_chemical_formula_sum '[K20 Hf8 Se24]'
_cell_volume [1938.0178]
_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
[
  K  K0  8  0.0478  0.2613  0.5005  1
  K  K1  8  0.1591  0.1253  0.2302  1
  K  K2  4  0.0000  0.3422  0.7500  1
  Hf  Hf3  8  0.2268  0.1248  0.9281  1
  Se  Se4  8  0.0521  0.0228  0.8720  1
  Se  Se5  8  0.1403  0.4748  0.1422  1
  Se  Se6  8  0.2183  0.4333  0.9229  1
]