data_[Ba8Hf4Zn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9747]
_cell_length_b [18.2196]
_cell_length_c [12.7165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HfZnS5]
_chemical_formula_sum '[Ba8 Hf4 Zn4 S20]'
_cell_volume [920.8964]
_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
[
  Ba  Ba0  4  0.0000  0.1144  0.6894  1.0
  Ba  Ba1  4  0.0000  0.1257  0.3105  1.0
  Hf  Hf2  4  0.0000  0.2097  0.0158  1.0
  Zn  Zn3  4  0.0000  0.4388  0.4453  1.0
  S  S4  4  0.0000  0.0670  0.0451  1.0
  S  S5  4  0.0000  0.2875  0.6478  1.0
  S  S6  4  0.0000  0.3042  0.3796  1.0
  S  S7  4  0.0000  0.3449  0.0035  1.0
  S  S8  4  0.0000  0.4970  0.2870  1.0
]