data_[Hf4Sc8S20]
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 [Cmcm]
_cell_length_a [5.0233]
_cell_length_b [12.3128]
_cell_length_c [12.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfSc2S5]
_chemical_formula_sum '[Hf4 Sc8 S20]'
_cell_volume [762.7483]
_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  0.2003  0.2500  1.0
  Sc  Sc1  8  0.0000  0.1460  0.5541  1.0
  S  S2  8  0.0000  0.0470  0.1220  1.0
  S  S3  8  0.0000  0.3184  0.0744  1.0
  S  S4  4  0.0000  0.2481  0.7500  1.0
]