data_[K1Al2Ga1I8]
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
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.5753]
_cell_length_b [7.5753]
_cell_length_c [11.1936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KAl2GaI8]
_chemical_formula_sum '[K1 Al2 Ga1 I8]'
_cell_volume [556.2951]
_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  0.0000  0.0000  0.0000  1.0
  Al  Al1  2  0.3333  0.6667  0.2360  1.0
  Ga  Ga2  1  0.0000  0.0000  0.5000  1.0
  I  I3  6  0.0118  0.6702  0.3075  1.0
  I  I4  2  0.3333  0.6667  0.0076  1.0
]