data_[K4Al4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7434]
_cell_length_b [11.9921]
_cell_length_c [13.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAlI4]
_chemical_formula_sum '[K4 Al4 I16]'
_cell_volume [1238.5871]
_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  0.2056  0.6981  0.3470  1
  Al  Al1  4  0.3443  0.1713  0.2182  1
  I  I2  4  0.1683  0.1461  0.6693  1
  I  I3  4  0.2013  0.0326  0.2908  1
  I  I4  4  0.3278  0.7049  0.1308  1
  I  I5  4  0.3392  0.1025  0.0388  1
]