data_[Ba16Si4I4]
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 [C2/c]
_cell_length_a [9.8398]
_cell_length_b [19.2481]
_cell_length_c [8.4084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4SiI]
_chemical_formula_sum '[Ba16 Si4 I4]'
_cell_volume [1325.9267]
_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  0.2112  0.0621  0.2155  1.0
  Ba  Ba1  8  0.2250  0.8124  0.2472  1.0
  Si  Si2  4  0.0000  0.0661  0.7500  1.0
  I  I3  4  0.0000  0.4382  0.2500  1.0
]