data_[K2Hf2Al2S8]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2967]
_cell_length_b [6.7509]
_cell_length_c [8.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHfAlS4]
_chemical_formula_sum '[K2 Hf2 Al2 S8]'
_cell_volume [346.9793]
_cell_formula_units_Z [2]
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  2  0.3181  0.2500  0.9368  1.0
  Hf  Hf1  2  0.3281  0.7500  0.5437  1.0
  Al  Al2  2  0.1348  0.2500  0.3440  1.0
  S  S3  4  0.3780  0.0050  0.3121  1.0
  S  S4  2  0.0549  0.2500  0.5940  1.0
  S  S5  2  0.1836  0.7500  0.8163  1.0
]