data_[K2Nb8I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [18.8320]
_cell_length_b [10.2108]
_cell_length_c [5.2932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KNb4I7]
_chemical_formula_sum '[K2 Nb8 I14]'
_cell_volume [1017.8187]
_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  0.3092  0.9652  1
  Nb  Nb1  4  0.1582  0.9173  0.6013  1
  Nb  Nb2  4  0.2307  0.1069  0.4911  1
  I  I3  4  0.1213  0.3134  0.4688  1
  I  I4  4  0.1311  0.0102  0.0888  1
  I  I5  4  0.2230  0.7014  0.3903  1
  I  I6  2  0.0000  0.8870  0.6089  1
]