data_[K1Al1I4]
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 [Pm]
_cell_length_a [8.9712]
_cell_length_b [7.6930]
_cell_length_c [18.0259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KAlI4]
_chemical_formula_sum '[K1 Al1 I4]'
_cell_volume [1244.0724]
_cell_formula_units_Z [1]
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  1  0.0442  0.5000  0.5629  1
  Al  Al1  1  0.5151  0.5000  0.4646  1
  I  I2  2  0.3702  0.2378  0.4974  1
  I  I3  1  0.0176  0.0000  0.5728  1
  I  I4  1  0.7659  0.5000  0.4049  1
]