data_[Ho8Hf4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4810]
_cell_length_b [7.7091]
_cell_length_c [7.2197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2HfS5]
_chemical_formula_sum '[Ho8 Hf4 S20]'
_cell_volume [639.0038]
_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
[
  Ho  Ho0  8  0.1788  0.0028  0.9764  1
  Hf  Hf1  4  0.0060  0.7500  0.4240  1
  S  S2  8  0.0935  0.0367  0.3379  1
  S  S3  4  0.0031  0.7500  0.0520  1
  S  S4  4  0.1817  0.7500  0.6669  1
  S  S5  4  0.2079  0.2500  0.6885  1
]