data_[Ba4Ce2Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4973]
_cell_length_b [4.8666]
_cell_length_c [6.5646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2CeCl8]
_chemical_formula_sum '[Ba4 Ce2 Cl16]'
_cell_volume [636.9778]
_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  0.1685  0.0000  0.6658  1.0
  Ce  Ce1  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl2  4  0.0198  0.0000  0.7874  1.0
  Cl  Cl3  4  0.0848  0.5000  0.3857  1.0
  Cl  Cl4  4  0.1250  0.5000  0.9312  1.0
  Cl  Cl5  4  0.2327  0.0000  0.2685  1.0
]