data_CsLiNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsLiNi3
_chemical_formula_sum   'Cs1 Li1 Ni3'
_cell_volume   117.55
_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
  Cs  Cs0  1  0.45  0.45  0.45  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.45  0.0  0.45  1.0
  Ni  Ni2  1  0.45  0.45  0.0  1.0
  Ni  Ni3  1  0.0  0.45  0.45  1.0

data_CsLiNi3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsLiNi3
_chemical_formula_sum   'Cs3 Li3 Ni9'
_cell_volume   352.64
_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
  Cs  Cs0  3  0.0  0.0  0.45  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  9  0.03  0.52  0.97  1.0

Cs Li Ni Ni Ni
CsLiNi3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded to six equivalent Ni(1) atoms to form corner-sharing CsNi6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.20 Å) and three longer (2.70 Å) Cs(1)-Ni(1) bond lengths. Li(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1) atoms. All Li(1)-Ni(1) bond lengths are 3.11 Å. Ni(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and one Li(1) atom.