data_[Hf16Sn4S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.7654]
_cell_length_b [10.7654]
_cell_length_c [10.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Hf4SnS8]
_chemical_formula_sum '[Hf16 Sn4 S32]'
_cell_volume [1247.6560]
_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
[
  Hf  Hf0  16  0.1317  0.1317  0.6317  1
  Sn  Sn1  4  0.2500  0.2500  0.2500  1
  S  S2  16  0.1092  0.1092  0.3908  1
  S  S3  16  0.1322  0.1322  0.8678  1
]