data_[K1Ba5Al5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.2424]
_cell_length_b [6.2424]
_cell_length_c [11.8089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [K(BaAl)5]
_chemical_formula_sum '[K1 Ba5 Al5]'
_cell_volume [398.5183]
_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  0.3333  0.6667  0.0000  1.0
  Ba  Ba1  2  0.3333  0.6667  0.6531  1.0
  Ba  Ba2  2  0.6667  0.3333  0.7675  1.0
  Ba  Ba3  1  0.0000  0.0000  0.0000  1.0
  Al  Al4  3  0.3339  0.1670  0.5000  1.0
  Al  Al5  2  0.0000  0.0000  0.3186  1.0
]