data_[Hf16In16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1708]
_cell_length_b [10.6047]
_cell_length_c [15.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfInS2]
_chemical_formula_sum '[Hf16 In16 S32]'
_cell_volume [1770.7648]
_cell_formula_units_Z [16]
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  8  0.1036  0.2281  0.6717  1
  Hf  Hf1  8  0.1125  0.4432  0.8298  1
  In  In2  8  0.0836  0.1810  0.3946  1
  In  In3  8  0.1932  0.4370  0.1219  1
  S  S4  8  0.0406  0.3226  0.9508  1
  S  S5  8  0.2313  0.1936  0.2156  1
  S  S6  8  0.2392  0.1039  0.5892  1
  S  S7  4  0.0000  0.0706  0.7500  1
  S  S8  4  0.0000  0.3783  0.2500  1
]