data_[Hf2Ge4S16]
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 [C2/m]
_cell_length_a [11.0811]
_cell_length_b [10.8202]
_cell_length_c [5.1583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(GeS4)2]
_chemical_formula_sum '[Hf2 Ge4 S16]'
_cell_volume [595.6876]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Ge  Ge1  4  0.2322  0.0000  0.6887  1
  S  S2  8  0.0660  0.1642  0.6904  1
  S  S3  4  0.0401  0.5000  0.1973  1
  S  S4  4  0.2245  0.0000  0.2213  1
]