data_BaLiMnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiMnNi
_chemical_formula_sum   'Ba1 Li1 Mn1 Ni1'
_cell_volume   84.23
_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  0.74  0.74  0.74  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.48  0.48  0.48  1.0
  Ni  Ni3  1  0.22  0.22  0.22  1.0

data_BaLiMnNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLiMnNi
_chemical_formula_sum   'Ba3 Li3 Mn3 Ni3'
_cell_volume   252.68
_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  0.26  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  3  0.0  0.0  0.52  1.0
  Ni  Ni3  3  0.0  0.0  0.78  1.0

Ba Li Mn Ni
Ba Li Mn Ni 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
LiBaMnNi crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1), three equivalent Mn(1), and one Ni(1) atom. There are three shorter (2.97 Å) and one longer (3.14 Å) Li(1)-Ba(1) bond length. All Li(1)-Mn(1) bond lengths are 3.34 Å. The Li(1)-Ni(1) bond length is 2.64 Å. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Li(1), four equivalent Mn(1), and six equivalent Ni(1) atoms. There are three shorter (2.97 Å) and one longer (3.14 Å) Ba(1)-Mn(1) bond length. There are three shorter (3.34 Å) and three longer (3.63 Å) Ba(1)-Ni(1) bond lengths. Mn(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Ba(1), and four equivalent Ni(1) atoms. There are three shorter (2.97 Å) and one longer (3.14 Å) Mn(1)-Ni(1) bond length. Ni(1) is bonded in a 1-coordinate geometry to one Li(1), six equivalent Ba(1), and four equivalent Mn(1) atoms.