data_Li4SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4SiNi
_chemical_formula_sum   'Li4 Si1 Ni1'
_cell_volume   72.73
_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  0.14  0.14  0.49  1.0
  Li  Li1  1  0.14  0.49  0.14  1.0
  Li  Li2  1  0.49  0.14  0.14  1.0
  Li  Li3  1  0.49  0.49  0.49  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.97  0.97  0.97  1.0

data_Li4SiNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4SiNi
_chemical_formula_sum   'Li12 Si3 Ni3'
_cell_volume   218.18
_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  9  0.1  0.55  0.41  1.0
  Li  Li1  3  0.0  0.0  0.51  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.03  1.0

Li Li Li Li Si Ni
Li4NiSi crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to three equivalent Li(2) and one Ni(1) atom. There are two shorter (2.66 Å) and one longer (2.81 Å) Li(1)-Li(2) bond length. The Li(1)-Ni(1) bond length is 1.85 Å. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to nine equivalent Li(1) atoms. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one Si(1) atom. The Ni(1)-Si(1) bond length is 0.35 Å. Si(1) is bonded in a single-bond geometry to one Ni(1) atom.