data_[Cs10Hf2S8]
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 [Pmmn]
_cell_length_a [10.1842]
_cell_length_b [11.0816]
_cell_length_c [8.1351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs5HfS4]
_chemical_formula_sum '[Cs10 Hf2 S8]'
_cell_volume [918.1023]
_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
[
  Cs  Cs0  8  0.2470  0.3136  0.7323  1
  Cs  Cs1  2  0.0000  0.5000  0.1630  1
  Hf  Hf2  2  0.0000  0.0000  0.8089  1
  S  S3  4  0.0000  0.1808  0.9750  1
  S  S4  4  0.1943  0.0000  0.6393  1
]