data_[Ce8Hf4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5950]
_cell_length_b [14.0473]
_cell_length_c [13.4156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce2HfSe5]
_chemical_formula_sum '[Ce8 Hf4 Se20]'
_cell_volume [1054.3839]
_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  8  0.0000  0.1481  0.5646  1
  Hf  Hf1  4  0.0000  0.1899  0.2500  1
  Se  Se2  8  0.0000  0.0491  0.1238  1
  Se  Se3  8  0.0000  0.3074  0.0893  1
  Se  Se4  4  0.0000  0.2762  0.7500  1
]