data_[Li12Hf3Ti9S24]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0271]
_cell_length_b [7.0271]
_cell_length_c [18.4998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4HfTi3S8]
_chemical_formula_sum '[Li12 Hf3 Ti9 S24]'
_cell_volume [791.1254]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1
  Li  Li1  3  -0.0000  -0.0000  0.5000  1
  Hf  Hf2  3  -0.0000  -0.0000  0.0000  1
  Ti  Ti3  9  0.0000  0.5000  0.0000  1
  S  S4  18  0.0059  0.5029  0.2530  1
  S  S5  6  0.0000  0.0000  0.2548  1
]