data_[Ba16Si4I8]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [11.0879]
_cell_length_b [11.0879]
_cell_length_c [11.6294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Ba4SiI2]
_chemical_formula_sum '[Ba16 Si4 I8]'
_cell_volume [1429.7188]
_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  8  0.0559  0.2396  0.7274  1
  Ba  Ba1  8  0.1901  0.4470  0.0400  1
  Si  Si2  4  0.0000  0.2374  0.0000  1
  I  I3  4  0.2490  0.2490  0.3750  1
  I  I4  4  0.2924  0.5000  0.7500  1
]