data_[Hf4Zr16S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8064]
_cell_length_b [5.9464]
_cell_length_c [6.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfZr4S]
_chemical_formula_sum '[Hf4 Zr16 S4]'
_cell_volume [527.9198]
_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
[
  Hf  Hf0  4  0.0000  0.0120  0.7500  1.0
  Zr  Zr1  8  0.0963  0.3993  0.5266  1.0
  Zr  Zr2  8  0.1839  0.1174  0.1105  1.0
  S  S3  4  0.2500  0.2500  0.5000  1.0
]