data_[K9Al3Br18]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.0926]
_cell_length_b [8.0926]
_cell_length_c [18.7012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3AlBr6]
_chemical_formula_sum '[K9 Al3 Br18]'
_cell_volume [1060.6613]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2271  1.0
  K  K1  3  -0.0000  0.0000  0.5000  1.0
  Al  Al2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0449  0.2766  0.0782  1.0
]