data_[Ba4Ce2Se12]
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 [C2/m]
_cell_length_a [14.4313]
_cell_length_b [8.2456]
_cell_length_c [4.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2CeSe6]
_chemical_formula_sum '[Ba4 Ce2 Se12]'
_cell_volume [591.6750]
_cell_formula_units_Z [2]
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  0.1705  0.5000  0.6882  1.0
  Ce  Ce1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  8  0.1432  0.2312  0.1792  1.0
  Se  Se3  4  0.0000  0.2260  0.5000  1.0
]