data_KGd2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGd2Y
_chemical_formula_sum   'K1 Gd2 Y1'
_cell_volume   145.6
_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  K2  1  0.0  0.0  0.0  1.0
  Gd  Gd0  1  0.26  0.26  0.26  1.0
  Gd  Gd1  1  0.09  0.09  0.09  1.0
  Y  Y3  1  0.18  0.18  0.18  1.0

data_KGd2Y
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   14.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KGd2Y
_chemical_formula_sum   'K3 Gd6 Y3'
_cell_volume   436.81
_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  0.0  1.0
  Gd  Gd1  3  0.0  0.0  0.74  1.0
  Gd  Gd2  3  0.0  0.0  0.91  1.0
  Y  Y3  3  0.0  0.0  0.82  1.0

K Gd Gd Y
K Gd Gd Y 0 2 o o o 1 3 o o o 2 3 o o o 
KGd2Y crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to one Gd(2) and three equivalent Gd(1) atoms. The K(1)-Gd(2) bond length is 1.27 Å. All K(1)-Gd(1) bond lengths are 3.56 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to three equivalent K(1) and one Y(1) atom to form distorted corner-sharing GdK3Y tetrahedra. The Gd(1)-Y(1) bond length is 1.27 Å. In the second Gd site, Gd(2) is bonded in a distorted linear geometry to one K(1) and one Y(1) atom. The Gd(2)-Y(1) bond length is 1.27 Å. Y(1) is bonded in a linear geometry to one Gd(1) and one Gd(2) atom.