data_[Ba4Ce16Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2783]
_cell_length_b [13.9591]
_cell_length_c [21.7109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(Ce2Se3)2]
_chemical_formula_sum '[Ba4 Ce16 Se24]'
_cell_volume [1296.6109]
_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  0.3381  0.7500  1
  Ce  Ce1  8  0.0000  0.1376  0.0397  1
  Ce  Ce2  8  0.0000  0.4057  0.1257  1
  Se  Se3  8  0.0000  0.0415  0.1597  1
  Se  Se4  8  0.0000  0.2316  0.5871  1
  Se  Se5  4  0.0000  0.3349  0.2500  1
  Se  Se6  4  0.0000  0.5000  0.0000  1
]