data_[Cs4Li4Hf4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Hf  1.3000  1.5500  0.8500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.1343]
_cell_length_b [3.9987]
_cell_length_c [10.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLiHfSe3]
_chemical_formula_sum '[Cs4 Li4 Hf4 Se12]'
_cell_volume [693.0398]
_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
[
  Cs  Cs0  4  0.2311  0.7500  0.4688  1
  Li  Li1  4  0.0143  0.2500  0.4083  1
  Hf  Hf2  4  0.0120  0.7500  0.1652  1
  Se  Se3  4  0.0751  0.2500  0.6322  1
  Se  Se4  4  0.0841  0.7500  0.9317  1
  Se  Se5  4  0.1164  0.2500  0.2313  1
]