data_[K16Mn4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.8963]
_cell_length_b [8.9066]
_cell_length_c [16.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K4MnI6]
_chemical_formula_sum '[K16 Mn4 I24]'
_cell_volume [2321.9723]
_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
[
  K  K0  4  0.1333  0.3317  0.5461  1
  K  K1  4  0.2044  0.1348  0.8714  1
  K  K2  4  0.3442  0.3612  0.3328  1
  K  K3  4  0.4723  0.2050  0.6925  1
  Mn  Mn4  4  0.4096  0.2582  0.0992  1
  I  I5  4  0.1636  0.2413  0.3611  1
  I  I6  4  0.2445  0.2942  0.0770  1
  I  I7  4  0.2986  0.2849  0.7422  1
  I  I8  4  0.4257  0.0172  0.0051  1
  I  I9  4  0.4838  0.4899  0.0501  1
  I  I10  4  0.4999  0.1909  0.2684  1
]