data_[K2Mn6I16]
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 [C2/m]
_cell_length_a [15.2525]
_cell_length_b [8.6673]
_cell_length_c [8.5854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KMn3I8]
_chemical_formula_sum '[K2 Mn6 I16]'
_cell_volume [972.8258]
_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  2  0.0000  0.0000  0.0000  1
  Mn  Mn1  4  0.2500  0.2500  0.0000  1
  Mn  Mn2  2  0.0000  0.5000  0.0000  1
  I  I3  8  0.0198  0.2887  0.7797  1
  I  I4  4  0.2441  0.5000  0.2283  1
  I  I5  4  0.2474  0.5000  0.7764  1
]