data_[Ba20Si8Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.5239]
_cell_length_b [8.4733]
_cell_length_c [8.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5(SiCl)2]
_chemical_formula_sum '[Ba20 Si8 Cl8]'
_cell_volume [1331.3402]
_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  16  0.1270  0.1790  0.1738  1
  Ba  Ba1  4  0.0000  0.0000  0.5000  1
  Si  Si2  8  0.0000  0.1042  0.8956  1
  Cl  Cl3  8  0.2386  0.0000  0.5000  1
]