data_[Hf4Bi8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.2805]
_cell_length_b [9.3813]
_cell_length_c [14.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [HfBi2S5]
_chemical_formula_sum '[Hf4 Bi8 S20]'
_cell_volume [720.7953]
_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  4  0.0000  0.0000  0.0000  1
  Bi  Bi1  8  0.0000  0.0000  0.3180  1
  S  S2  16  0.0000  0.1659  0.1400  1
  S  S3  4  0.0000  0.0000  0.5000  1
]