data_[K2Hf2S6]
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 [P-1]
_cell_length_a [6.1981]
_cell_length_b [6.2400]
_cell_length_c [7.5829]
_cell_angle_alpha [77.7400]
_cell_angle_beta [80.8776]
_cell_angle_gamma [68.9241]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KHfS3]
_chemical_formula_sum '[K2 Hf2 S6]'
_cell_volume [266.3308]
_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  0.3369  0.2854  0.0885  1.0
  Hf  Hf1  1  0.0000  0.0000  0.5000  1.0
  Hf  Hf2  1  0.5000  0.5000  0.5000  1.0
  S  S3  2  0.1853  0.6590  0.7347  1.0
  S  S4  2  0.2412  0.7687  0.2616  1.0
  S  S5  2  0.3503  0.1423  0.5211  1.0
]