data_K2LiPa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2LiPa
_chemical_formula_sum   'K2 Li1 Pa1'
_cell_volume   172.24
_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  0.62  0.62  0.62  1.0
  K  K1  1  0.21  0.21  0.21  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Pa  Pa3  1  0.42  0.42  0.42  1.0

data_K2LiPa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2LiPa
_chemical_formula_sum   'K6 Li3 Pa3'
_cell_volume   516.73
_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  0.38  1.0
  K  K1  3  0.0  0.0  0.79  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Pa  Pa3  3  0.0  0.0  0.58  1.0

K K Li Pa
K K Li Pa 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
K2LiPa 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 distorted single-bond geometry to three equivalent Li(1) and one Pa(1) atom. All K(1)-Li(1) bond lengths are 3.66 Å. The K(1)-Pa(1) bond length is 3.18 Å. In the second K site, K(2) is bonded in a 2-coordinate geometry to one Li(1) and one Pa(1) atom. The K(2)-Li(1) bond length is 3.18 Å. The K(2)-Pa(1) bond length is 3.18 Å. Li(1) is bonded in a 7-coordinate geometry to one K(2), three equivalent K(1), and three equivalent Pa(1) atoms. All Li(1)-Pa(1) bond lengths are 3.82 Å. Pa(1) is bonded in a distorted linear geometry to one K(1), one K(2), and three equivalent Li(1) atoms.