data_[Hf4Ge8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5242]
_cell_length_b [12.9488]
_cell_length_c [12.7341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf(GeS2)2]
_chemical_formula_sum '[Hf4 Ge8 S16]'
_cell_volume [581.1066]
_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  0.3743  0.2500  1
  Ge  Ge1  8  0.0000  0.1236  0.0661  1
  S  S2  8  0.0000  0.2109  0.6259  1
  S  S3  4  0.0000  0.0170  0.2500  1
  S  S4  4  0.0000  0.5000  0.0000  1
]