data_[K4Ba8I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4365]
_cell_length_b [10.9308]
_cell_length_c [11.2787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBa2I4]
_chemical_formula_sum '[K4 Ba8 I16]'
_cell_volume [1393.5003]
_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  0.1417  0.0000  0.4240  1.0
  Ba  Ba1  4  0.2500  0.2500  0.0000  1.0
  Ba  Ba2  2  0.0000  0.5000  0.0000  1.0
  Ba  Ba3  2  0.0000  0.5000  0.5000  1.0
  I  I4  8  0.0557  0.3065  0.3030  1.0
  I  I5  4  0.1788  0.0000  0.7576  1.0
  I  I6  4  0.2093  0.0000  0.1709  1.0
]