data_[Ce8Hf4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7652]
_cell_length_b [16.1431]
_cell_length_c [11.6786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce2HfNiS5]
_chemical_formula_sum '[Ce8 Hf4 Ni4 S20]'
_cell_volume [709.8434]
_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
[
  Ce  Ce0  4  0.0000  0.1106  0.3445  1.0
  Ce  Ce1  4  0.0000  0.1220  0.6998  1.0
  Hf  Hf2  4  0.0000  0.1769  0.0193  1.0
  Ni  Ni3  4  0.0000  0.4376  0.4233  1.0
  S  S4  4  0.0000  0.0230  0.0201  1.0
  S  S5  4  0.0000  0.3054  0.3678  1.0
  S  S6  4  0.0000  0.3066  0.6745  1.0
  S  S7  4  0.0000  0.3402  0.0201  1.0
  S  S8  4  0.0000  0.4998  0.7545  1.0
]