data_[K1Ba1Fe2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P-3]
_cell_length_a [8.4943]
_cell_length_b [8.4943]
_cell_length_c [10.4218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KBa(FeI4)2]
_chemical_formula_sum '[K1 Ba1 Fe2 I8]'
_cell_volume [651.2163]
_cell_formula_units_Z [1]
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
[
  K  K0  1  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.3333  0.6667  0.1582  1.0
  I  I3  6  0.1606  0.8264  0.2465  1.0
  I  I4  2  0.3333  0.6667  0.9178  1.0
]