data_[K6Fe4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2816]
_cell_length_b [10.2416]
_cell_length_c [8.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3(FeI4)2]
_chemical_formula_sum '[K6 Fe4 I16]'
_cell_volume [1240.2311]
_cell_formula_units_Z [2]
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  4  0.0000  0.2796  0.5000  1
  K  K1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.1895  0.5000  0.1314  1
  I  I3  8  0.1330  0.2899  0.2319  1
  I  I4  4  0.1241  0.0000  0.7226  1
  I  I5  4  0.1512  0.5000  0.8098  1
]