data_[Ce4Hf6Se16]
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 [C2/m]
_cell_length_a [14.5257]
_cell_length_b [7.6908]
_cell_length_c [6.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Hf3Se8]
_chemical_formula_sum '[Ce4 Hf6 Se16]'
_cell_volume [715.1757]
_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
[
  Ce  Ce0  4  0.2477  0.0000  0.3206  1.0
  Hf  Hf1  4  0.0000  0.2530  0.0000  1.0
  Hf  Hf2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.1103  0.2494  0.4066  1.0
  Se  Se4  4  0.1111  0.5000  0.9197  1.0
  Se  Se5  4  0.1122  0.0000  0.8982  1.0
]