data_KNaLiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaLiNi
_chemical_formula_sum   'K1 Na1 Li1 Ni1'
_cell_volume   99.03
_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  0.84  0.84  0.84  1.0
  Na  Na2  1  0.67  0.67  0.67  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.51  0.51  0.51  1.0

data_KNaLiNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaLiNi
_chemical_formula_sum   'K3 Na3 Li3 Ni3'
_cell_volume   297.09
_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  0.16  1.0
  Na  Na1  3  0.0  0.0  0.33  1.0
  Li  Li2  3  0.0  0.0  1.0  1.0
  Ni  Ni3  3  0.0  0.0  0.49  1.0

K Na Li Ni
K Na Li Ni 0 1 o o o 0 2 + + + 1 3 o o o 
KNaLiNi crystallizes in the trigonal R3m space group. K(1) is bonded to one Na(1), one Li(1), and three equivalent Ni(1) atoms to form KNaLiNi3 trigonal bipyramids that share corners with six equivalent K(1)NaLiNi3 trigonal bipyramids and  a cornercorner with one Ni(1)K3Na trigonal pyramid. The K(1)-Na(1) bond length is 2.09 Å. The K(1)-Li(1) bond length is 2.09 Å. All K(1)-Ni(1) bond lengths are 3.00 Å. Na(1) is bonded in a distorted linear geometry to one K(1) and one Ni(1) atom. The Na(1)-Ni(1) bond length is 2.09 Å. Li(1) is bonded in a distorted single-bond geometry to one K(1) atom. Ni(1) is bonded to three equivalent K(1) and one Na(1) atom to form distorted NiK3Na trigonal pyramids that share  a cornercorner with one K(1)NaLiNi3 trigonal bipyramid and corners with six equivalent Ni(1)K3Na trigonal pyramids.