data_Li2YbNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YbNi
_chemical_formula_sum   'Li2 Yb1 Ni1'
_cell_volume   67.78
_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
  Li  Li0  1  0.85  0.85  0.85  1.0
  Li  Li1  1  0.62  0.62  0.62  1.0
  Yb  Yb3  1  0.24  0.24  0.24  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Li2YbNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2YbNi
_chemical_formula_sum   'Li6 Yb3 Ni3'
_cell_volume   203.34
_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
  Li  Li0  3  0.0  0.0  0.15  1.0
  Li  Li1  3  0.0  0.0  0.38  1.0
  Yb  Yb2  3  0.0  0.0  0.76  1.0
  Ni  Ni3  3  0.0  0.0  -0.0  1.0

Li Li Yb Ni
Li Li Yb Ni 0 3 + + + 0 1 o + o 0 1 + o o 0 1 o o + 0 1 o o o 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
Li2YbNi crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(2), three equivalent Yb(1), and one Ni(1) atom. The Li(1)-Li(2) bond length is 2.65 Å. All Li(1)-Yb(1) bond lengths are 2.70 Å. The Li(1)-Ni(1) bond length is 1.64 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one Li(1), three equivalent Yb(1), and three equivalent Ni(1) atoms. All Li(2)-Yb(1) bond lengths are 2.70 Å. All Li(2)-Ni(1) bond lengths are 2.70 Å. Yb(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and four equivalent Ni(1) atoms. There is one shorter (2.65 Å) and three longer (2.86 Å) Yb(1)-Ni(1) bond lengths. Ni(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Li(2), and four equivalent Yb(1) atoms.