data_[Hf6Sc4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1376]
_cell_length_b [7.2374]
_cell_length_c [6.1947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3(ScS4)2]
_chemical_formula_sum '[Hf6 Sc4 S16]'
_cell_volume [561.7844]
_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  4  0.0000  0.2558  0.0000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  4  0.2479  0.0000  0.3226  1.0
  S  S3  8  0.1228  0.2440  0.4115  1.0
  S  S4  4  0.1106  0.5000  0.8928  1.0
  S  S5  4  0.1201  0.0000  0.9108  1.0
]