data_K2LiLu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiLu
_chemical_formula_sum   'K2 Li1 Lu1'
_cell_volume   175.91
_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  0.67  0.67  0.67  1.0
  K  K1  1  0.22  0.22  0.22  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Lu  Lu3  1  0.45  0.45  0.45  1.0

data_K2LiLu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   15.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2LiLu
_chemical_formula_sum   'K6 Li3 Lu3'
_cell_volume   527.74
_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  0.33  1.0
  K  K1  3  0.0  0.0  0.78  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Lu  Lu3  3  0.0  0.0  0.55  1.0

K K Li Lu
K2LiLu is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to three equivalent Li(1) and four equivalent Lu(1) atoms. All K(1)-Li(1) bond lengths are 3.63 Å. There is one shorter (3.44 Å) and three longer (4.01 Å) K(1)-Lu(1) bond lengths. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Li(1) and four equivalent Lu(1) atoms. The K(2)-Li(1) bond length is 3.44 Å. There is one shorter (3.44 Å) and three longer (4.01 Å) K(2)-Lu(1) bond lengths. Li(1) is bonded to one K(2) and three equivalent K(1) atoms to form distorted corner-sharing LiK4 trigonal pyramids. Lu(1) is bonded in a distorted body-centered cubic geometry to four equivalent K(1) and four equivalent K(2) atoms.