data_[K18Mn6I36]
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 [R-3]
_cell_length_a [13.6370]
_cell_length_b [13.6370]
_cell_length_c [17.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3MnI6]
_chemical_formula_sum '[K18 Mn6 I36]'
_cell_volume [2754.6894]
_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
[
  K  K0  18  0.0623  0.4612  0.3747  1.0
  Mn  Mn1  3  -0.0000  0.0000  0.5000  1.0
  Mn  Mn2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0031  0.8320  0.0960  1.0
  I  I4  18  0.0501  0.1890  0.4051  1.0
]