data_K2PrLu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PrLu
_chemical_formula_sum   'K2 Pr1 Lu1'
_cell_volume   174.4
_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  0.22  0.22  0.22  1.0
  K  K1  1  0.65  0.65  0.65  1.0
  Pr  Pr3  1  0.0  0.0  0.0  1.0
  Lu  Lu2  1  0.43  0.43  0.43  1.0

data_K2PrLu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   15.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2PrLu
_chemical_formula_sum   'K6 Pr3 Lu3'
_cell_volume   523.21
_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  0.35  1.0
  K  K1  3  0.0  0.0  0.78  1.0
  Pr  Pr2  3  0.0  0.0  0.0  1.0
  Lu  Lu3  3  0.0  0.0  0.57  1.0

K K Pr Lu
K K Pr Lu 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - 
K2LuPr 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 2-coordinate geometry to three equivalent K(2), four equivalent Lu(1), and four equivalent Pr(1) atoms. All K(1)-K(2) bond lengths are 3.94 Å. There is one shorter (3.34 Å) and three longer (4.04 Å) K(1)-Lu(1) bond lengths. There is one shorter (3.34 Å) and three longer (4.04 Å) K(1)-Pr(1) bond lengths. In the second K site, K(2) is bonded in a 10-coordinate geometry to three equivalent K(1), four equivalent Lu(1), and three equivalent Pr(1) atoms. There is one shorter (3.34 Å) and three longer (4.04 Å) K(2)-Lu(1) bond lengths. All K(2)-Pr(1) bond lengths are 3.63 Å. Lu(1) is bonded in a distorted linear geometry to four equivalent K(1), four equivalent K(2), and three equivalent Pr(1) atoms. All Lu(1)-Pr(1) bond lengths are 3.94 Å. Pr(1) is bonded in a 10-coordinate geometry to three equivalent K(2), four equivalent K(1), and three equivalent Lu(1) atoms.