data_[Ba4Al8I32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0375]
_cell_length_b [11.7281]
_cell_length_c [11.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(AlI4)2]
_chemical_formula_sum '[Ba4 Al8 I32]'
_cell_volume [2465.4898]
_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  4  0.0000  0.0329  0.2500  1
  Al  Al1  8  0.0969  0.2475  0.0575  1
  I  I2  8  0.0413  0.1773  0.5659  1
  I  I3  8  0.1070  0.4446  0.9869  1
  I  I4  8  0.1405  0.2313  0.3091  1
  I  I5  8  0.1670  0.0978  0.0012  1
]