data_[K18Y21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0990]
_cell_length_b [7.0990]
_cell_length_c [40.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K6Y7]
_chemical_formula_sum '[K18 Y21]'
_cell_volume [1779.3060]
_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  0.0472  1
  K  K1  6  0.0000  0.0000  0.1492  1
  K  K2  6  0.0000  0.0000  0.3330  1
  Y  Y3  18  0.0081  0.5040  0.0952  1
  Y  Y4  3  -0.0000  -0.0000  0.5000  1
]