data_BaLiCuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiCuNi
_chemical_formula_sum   'Ba1 Li1 Cu1 Ni1'
_cell_volume   91.0
_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
  Ba  Ba0  1  0.57  0.57  0.57  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.36  0.36  0.36  1.0
  Ni  Ni3  1  0.79  0.79  0.79  1.0

data_BaLiCuNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiCuNi
_chemical_formula_sum   'Ba3 Li3 Cu3 Ni3'
_cell_volume   273.01
_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
  Ba  Ba0  3  0.0  0.0  0.43  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  3  0.0  0.0  0.64  1.0
  Ni  Ni3  3  0.0  0.0  0.21  1.0

Ba Li Cu Ni
Ba Li Cu Ni 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - 
LiBaNiCu crystallizes in the trigonal R3m space group. Li(1) is bonded to one Ni(1) and three equivalent Cu(1) atoms to form distorted corner-sharing LiCu3Ni trigonal pyramids. The Li(1)-Ni(1) bond length is 2.66 Å. All Li(1)-Cu(1) bond lengths are 2.93 Å. Ba(1) is bonded in a distorted linear geometry to one Ni(1) and one Cu(1) atom. The Ba(1)-Ni(1) bond length is 2.66 Å. The Ba(1)-Cu(1) bond length is 2.66 Å. Ni(1) is bonded in a distorted linear geometry to one Li(1) and one Ba(1) atom. Cu(1) is bonded in a 4-coordinate geometry to three equivalent Li(1) and one Ba(1) atom.