data_[Ba20Sn8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.7983]
_cell_length_b [9.8315]
_cell_length_c [9.8561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5(SnI)2]
_chemical_formula_sum '[Ba20 Sn8 I8]'
_cell_volume [1724.6457]
_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  0.1157  0.1445  0.6420  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  8  0.0000  0.1580  0.3420  1.0
  I  I3  8  0.2044  0.0000  0.0000  1.0
]