data_[Na8Hf8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [12.0129]
_cell_length_b [12.7834]
_cell_length_c [6.4655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaHfS3]
_chemical_formula_sum '[Na8 Hf8 S24]'
_cell_volume [991.0437]
_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
[
  Na  Na0  8  0.1939  0.4109  0.0815  1
  Hf  Hf1  4  0.0000  0.0819  0.2500  1
  Hf  Hf2  4  0.0000  0.2107  0.7500  1
  S  S3  8  0.0778  0.3918  0.6813  1
  S  S4  8  0.1216  0.2019  0.0835  1
  S  S5  8  0.1225  0.0747  0.5903  1
]