data_[Na8Hf4Si4S20]
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
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6303]
_cell_length_b [17.6857]
_cell_length_c [12.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2HfSiS5]
_chemical_formula_sum '[Na8 Hf4 Si4 S20]'
_cell_volume [814.3127]
_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
[
  Na  Na0  4  0.0000  0.1062  0.6597  1.0
  Na  Na1  4  0.0000  0.1185  0.3317  1.0
  Hf  Hf2  4  0.0000  0.2183  0.0432  1.0
  Si  Si3  4  0.0000  0.4297  0.4161  1.0
  S  S4  4  0.0000  0.0541  0.0213  1.0
  S  S5  4  0.0000  0.2967  0.6744  1.0
  S  S6  4  0.0000  0.3097  0.3944  1.0
  S  S7  4  0.0000  0.3476  0.0034  1.0
  S  S8  4  0.0000  0.4911  0.2797  1.0
]