data_[Cs8Hf8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5124]
_cell_length_b [14.3690]
_cell_length_c [6.5084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsHfS3]
_chemical_formula_sum '[Cs8 Hf8 S24]'
_cell_volume [1263.0954]
_cell_formula_units_Z [8]
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
[
  Cs  Cs0  8  0.1691  0.4012  0.8562  1.0
  Hf  Hf1  4  0.0000  0.0729  0.7500  1.0
  Hf  Hf2  4  0.0000  0.1860  0.2500  1.0
  S  S3  8  0.0668  0.3502  0.3382  1.0
  S  S4  8  0.1080  0.0671  0.4314  1.0
  S  S5  8  0.1089  0.1786  0.9408  1.0
]