data_[Ba8Ce4Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5204]
_cell_length_b [18.6809]
_cell_length_c [13.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CeSnSe5]
_chemical_formula_sum '[Ba8 Ce4 Sn4 Se20]'
_cell_volume [1150.2946]
_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  0.1083  0.6843  1.0
  Ba  Ba1  4  0.0000  0.1355  0.3065  1.0
  Ce  Ce2  4  0.0000  0.2120  0.0161  1.0
  Sn  Sn3  4  0.0000  0.4670  0.4550  1.0
  Se  Se4  4  0.0000  0.0578  0.0684  1.0
  Se  Se5  4  0.0000  0.2828  0.6557  1.0
  Se  Se6  4  0.0000  0.3182  0.3768  1.0
  Se  Se7  4  0.0000  0.3660  0.9981  1.0
  Se  Se8  4  0.0000  0.4913  0.7629  1.0
]