data_[Li1Hf3S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6068]
_cell_length_b [3.6068]
_cell_length_c [19.5393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li(HfS2)3]
_chemical_formula_sum '[Li1 Hf3 S6]'
_cell_volume [220.1354]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.0000  0.0000  0.5000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.3356  1.0
  Hf  Hf2  1  0.0000  0.0000  0.0000  1.0
  S  S3  2  0.3333  0.6667  0.2622  1.0
  S  S4  2  0.3333  0.6667  0.5830  1.0
  S  S5  2  0.3333  0.6667  0.9250  1.0
]