data_[Hf4Sb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6084]
_cell_length_b [20.4210]
_cell_length_c [6.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HfSbS3]
_chemical_formula_sum '[Hf4 Sb4 S12]'
_cell_volume [505.8180]
_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  0.3297  0.4931  1
  Sb  Sb1  4  0.0000  0.1446  0.5153  1
  S  S2  4  0.0000  0.1032  0.1494  1
  S  S3  4  0.0000  0.2457  0.8188  1
  S  S4  4  0.0000  0.4144  0.2293  1
]