data_[Ac4Hf16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [F-43m]
_cell_length_a [10.8846]
_cell_length_b [10.8846]
_cell_length_c [10.8846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ac(HfS2)4]
_chemical_formula_sum '[Ac4 Hf16 S32]'
_cell_volume [1289.5371]
_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
[
  Ac  Ac0  4  0.2500  0.2500  0.7500  1
  Hf  Hf1  16  0.1363  0.3637  0.1363  1
  S  S2  16  0.1042  0.1042  0.6042  1
  S  S3  16  0.1302  0.1302  0.1302  1
]