data_[Hf4Th8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4720]
_cell_length_b [12.5043]
_cell_length_c [12.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTh2S5]
_chemical_formula_sum '[Hf4 Th8 S20]'
_cell_volume [884.4017]
_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
[
  Th  Th0  8  0.0000  0.1577  0.5671  1
  Hf  Hf1  4  0.0000  0.2089  0.2500  1
  S  S2  8  0.0000  0.0537  0.1234  1
  S  S3  8  0.0000  0.3287  0.0852  1
  S  S4  4  0.0000  0.2793  0.7500  1
]