data_[Hf2Sc6Ag6S16]
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
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0581]
_cell_length_b [7.4977]
_cell_length_c [9.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfSc3Ag3S8]
_chemical_formula_sum '[Hf2 Sc6 Ag6 S16]'
_cell_volume [726.6279]
_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  0.5000  0.5000  1.0
  Sc  Sc1  4  0.2500  0.2500  0.5000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  Ag  Ag3  4  0.2500  0.2500  0.0000  1.0
  Ag  Ag4  2  0.0000  0.0000  0.0000  1.0
  S  S5  8  0.1635  0.2512  0.6902  1.0
  S  S6  4  0.0841  0.5000  0.3156  1.0
  S  S7  4  0.0845  0.0000  0.3105  1.0
]