data_[Hf12H4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9018]
_cell_length_b [8.5143]
_cell_length_c [8.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3HS5]
_chemical_formula_sum '[Hf12 H4 S20]'
_cell_volume [718.3533]
_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  0.1564  0.5000  0.1541  1
  Hf  Hf1  4  0.2101  0.5000  0.5838  1
  Hf  Hf2  2  0.0000  0.0000  0.0000  1
  Hf  Hf3  2  0.0000  0.0000  0.5000  1
  H  H4  4  0.0576  0.0000  0.2790  1
  S  S5  8  0.1862  0.1841  0.6262  1
  S  S6  4  0.0000  0.2895  0.0000  1
  S  S7  4  0.0174  0.5000  0.3394  1
  S  S8  4  0.2364  0.0000  0.0840  1
]