data_[Ba6Fe18I72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [12.5446]
_cell_length_b [12.5446]
_cell_length_c [38.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ba(FeI4)3]
_chemical_formula_sum '[Ba6 Fe18 I72]'
_cell_volume [5192.1369]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0523  1
  Fe  Fe1  18  0.0089  0.3825  0.3341  1
  I  I2  18  0.0035  0.4905  0.3904  1
  I  I3  18  0.0423  0.5192  0.0083  1
  I  I4  18  0.0854  0.5445  0.7844  1
  I  I5  18  0.0971  0.5457  0.6528  1
]