data_[Ce4Hf4Se12]
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 [Pnma]
_cell_length_a [8.6195]
_cell_length_b [3.9291]
_cell_length_c [14.0852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeHfSe3]
_chemical_formula_sum '[Ce4 Hf4 Se12]'
_cell_volume [477.0226]
_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  0.0860  0.7500  0.3251  1
  Hf  Hf1  4  0.1583  0.2500  0.0500  1
  Se  Se2  4  0.0272  0.2500  0.8810  1
  Se  Se3  4  0.1547  0.2500  0.4856  1
  Se  Se4  4  0.1910  0.7500  0.7141  1
]