data_[K8Hf8S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5062]
_cell_length_b [13.6936]
_cell_length_c [6.4461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KHfS3]
_chemical_formula_sum '[K8 Hf8 S24]'
_cell_volume [1103.6680]
_cell_formula_units_Z [8]
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  0.1710  0.4047  0.8684  1.0
  Hf  Hf1  4  0.0000  0.0759  0.7500  1.0
  Hf  Hf2  4  0.0000  0.1963  0.2500  1.0
  S  S3  8  0.0739  0.3681  0.3340  1.0
  S  S4  8  0.1172  0.1877  0.9371  1.0
  S  S5  8  0.1174  0.0704  0.4282  1.0
]