data_[K3Al6Cu3]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3329]
_cell_length_b [4.3329]
_cell_length_c [19.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KAl2Cu]
_chemical_formula_sum '[K3 Al6 Cu3]'
_cell_volume [310.5690]
_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  3  0.0000  0.0000  0.2486  1
  Al  Al1  3  0.0000  0.0000  0.0606  1
  Al  Al2  3  0.0000  0.0000  0.7701  1
  Cu  Cu3  3  0.0000  0.0000  0.4241  1
]