data_KNa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNa2Y
_chemical_formula_sum   'K1 Na2 Y1'
_cell_volume   163.97
_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  0.34  0.34  0.34  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.17  0.17  0.17  1.0
  Y  Y3  1  0.52  0.52  0.52  1.0

data_KNa2Y
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNa2Y
_chemical_formula_sum   'K3 Na6 Y3'
_cell_volume   491.91
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  0.0  0.0  0.66  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Na  Na2  3  0.0  0.0  0.83  1.0
  Y  Y3  3  0.0  0.0  0.48  1.0

K Na Na Y
K Na Na Y 0 2 o o o 0 3 o o o 1 2 o o o 
KNa2Y crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted linear geometry to one Na(2), three equivalent Na(1), and one Y(1) atom. The K(1)-Na(2) bond length is 2.59 Å. All K(1)-Na(1) bond lengths are 3.55 Å. The K(1)-Y(1) bond length is 2.59 Å. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to three equivalent K(1), one Na(2), and three equivalent Y(1) atoms. The Na(1)-Na(2) bond length is 2.59 Å. All Na(1)-Y(1) bond lengths are 4.21 Å. In the second Na site, Na(2) is bonded to one K(1), one Na(1), and three equivalent Y(1) atoms to form corner-sharing NaKNaY3 trigonal bipyramids. All Na(2)-Y(1) bond lengths are 3.55 Å. Y(1) is bonded in a distorted single-bond geometry to one K(1), three equivalent Na(1), and three equivalent Na(2) atoms.