data_[Li4Ac8Hf4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ac  1.1000  1.9500  1.2600
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0526]
_cell_length_b [16.9616]
_cell_length_c [11.9243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiAc2HfS5]
_chemical_formula_sum '[Li4 Ac8 Hf4 S20]'
_cell_volume [819.6653]
_cell_formula_units_Z [4]
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  4  0.0000  0.4489  0.4547  1
  Ac  Ac1  4  0.0000  0.1134  0.6947  1
  Ac  Ac2  4  0.0000  0.1304  0.3069  1
  Hf  Hf3  4  0.0000  0.1957  0.0133  1
  S  S4  4  0.0000  0.0541  0.0501  1
  S  S5  4  0.0000  0.2895  0.6562  1
  S  S6  4  0.0000  0.3095  0.3681  1
  S  S7  4  0.0000  0.3499  0.0049  1
  S  S8  4  0.0000  0.4964  0.7751  1
]