data_[Li6Hf12Se6S18]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5625]
_cell_length_b [7.5625]
_cell_length_c [18.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiHf2SeS3]
_chemical_formula_sum '[Li6 Hf12 Se6 S18]'
_cell_volume [902.9920]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.3904  1.0
  Hf  Hf1  9  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  3  0.0000  0.0000  0.0000  1.0
  Se  Se3  6  0.0000  0.0000  0.2527  1.0
  S  S4  18  0.0223  0.5112  0.7530  1.0
]