data_[Na4Hf4Ti4S16]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4375]
_cell_length_b [7.6891]
_cell_length_c [10.7187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaHfTiS4]
_chemical_formula_sum '[Na4 Hf4 Ti4 S16]'
_cell_volume [612.9732]
_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  0.2500  0.6362  1.0
  Hf  Hf1  4  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  4  0.2500  0.2500  0.2500  1.0
  S  S3  8  0.0000  0.0346  0.2370  1.0
  S  S4  8  0.2282  0.2500  0.0150  1.0
]