data_LiYNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYNi
_chemical_formula_sum   'Li1 Y1 Ni1'
_cell_volume   63.21
_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  0.0  0.0  0.0  1.0
  Y  Y2  1  0.16  0.16  0.16  1.0
  Ni  Ni1  1  0.58  0.58  0.58  1.0

data_LiYNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYNi
_chemical_formula_sum   'Li3 Y3 Ni3'
_cell_volume   189.63
_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  0.0  1.0
  Y  Y1  3  0.0  0.0  0.84  1.0
  Ni  Ni2  3  0.0  0.0  0.42  1.0

Li Y Ni
Li Y Ni 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 
LiNiY crystallizes in the trigonal R3m space group. Li(1) is bonded to one Y(1) and three equivalent Ni(1) atoms to form distorted LiYNi3 tetrahedra that share corners with three equivalent Y(1)LiNi3 tetrahedra, corners with six equivalent Li(1)YNi3 tetrahedra, and edges with three equivalent Y(1)LiNi3 tetrahedra. The Li(1)-Y(1) bond length is 1.77 Å. All Li(1)-Ni(1) bond lengths are 2.75 Å. Y(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted YLiNi3 tetrahedra that share corners with three equivalent Li(1)YNi3 tetrahedra, corners with six equivalent Y(1)LiNi3 tetrahedra, and edges with three equivalent Li(1)YNi3 tetrahedra. All Y(1)-Ni(1) bond lengths are 2.75 Å. Ni(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Y(1) atoms.