data_[Ba8Li4Ce4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5153]
_cell_length_b [17.9544]
_cell_length_c [13.3881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2LiCeSe5]
_chemical_formula_sum '[Ba8 Li4 Ce4 Se20]'
_cell_volume [1085.3708]
_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
[
  Ba  Ba0  4  0.0000  0.1137  0.3089  1.0
  Ba  Ba1  4  0.0000  0.1221  0.6718  1.0
  Li  Li2  4  0.0000  0.4887  0.4814  1.0
  Ce  Ce3  4  0.0000  0.1884  0.0104  1.0
  Se  Se4  4  0.0000  0.0383  0.0586  1.0
  Se  Se5  4  0.0000  0.3030  0.6513  1.0
  Se  Se6  4  0.0000  0.3308  0.3676  1.0
  Se  Se7  4  0.0000  0.3473  0.9874  1.0
  Se  Se8  4  0.0000  0.4774  0.2867  1.0
]