data_[Ba12Hf10S32]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9931]
_cell_length_b [4.9931]
_cell_length_c [55.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba6Hf5S16]
_chemical_formula_sum '[Ba12 Hf10 S32]'
_cell_volume [1387.5147]
_cell_formula_units_Z [2]
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  0.0000  0.2820  1
  Ba  Ba1  4  0.0000  0.0000  0.3671  1
  Ba  Ba2  4  0.0000  0.0000  0.4552  1
  Hf  Hf3  4  0.0000  0.0000  0.0904  1
  Hf  Hf4  4  0.0000  0.0000  0.1815  1
  Hf  Hf5  2  0.0000  0.0000  0.0000  1
  S  S6  8  0.0000  0.5000  0.0899  1
  S  S7  8  0.0000  0.5000  0.1790  1
  S  S8  4  0.0000  0.0000  0.0450  1
  S  S9  4  0.0000  0.0000  0.1351  1
  S  S10  4  0.0000  0.0000  0.2260  1
  S  S11  4  0.0000  0.5000  0.0000  1
]