data_[K6Al3I14]
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 [P3]
_cell_length_a [13.0320]
_cell_length_b [13.0320]
_cell_length_c [7.0843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [K6Al3I14]
_chemical_formula_sum '[K6 Al3 I14]'
_cell_volume [1041.9532]
_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  3  0.0088  0.5521  0.2476  1
  K  K1  3  0.3255  0.1133  0.7693  1
  Al  Al2  1  0.0000  0.0000  0.1559  1
  Al  Al3  1  0.3333  0.6667  0.6395  1
  Al  Al4  1  0.6667  0.3333  0.5229  1
  I  I5  3  0.0793  0.8677  0.0270  1
  I  I6  3  0.2022  0.4545  0.5136  1
  I  I7  3  0.4423  0.1894  0.2965  1
  I  I8  3  0.5186  0.4139  0.7535  1
  I  I9  1  0.0000  0.0000  0.5158  1
  I  I10  1  0.3333  0.6667  0.0010  1
]