data_[Hf8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1945]
_cell_length_b [10.7240]
_cell_length_c [6.3203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2S3]
_chemical_formula_sum '[Hf8 S12]'
_cell_volume [396.9809]
_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  0.3263  0.5000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.5000  1.0
  Hf  Hf2  2  0.0000  0.5000  0.0000  1.0
  S  S3  8  0.2491  0.3313  0.2389  1.0
  S  S4  4  0.2482  0.0000  0.2511  1.0
]