data_BaPu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPu2Ni
_chemical_formula_sum   'Ba1 Pu2 Ni1'
_cell_volume   99.57
_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  0.68  0.68  0.68  1.0
  Pu  Pu2  1  0.84  0.84  0.84  1.0
  Pu  Pu3  1  0.52  0.52  0.52  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0

data_BaPu2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaPu2Ni
_chemical_formula_sum   'Ba3 Pu6 Ni3'
_cell_volume   298.72
_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  0.32  1.0
  Pu  Pu1  3  0.0  0.0  0.16  1.0
  Pu  Pu2  3  0.0  0.0  0.48  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Ba Pu Pu Ni
Ba Pu Pu Ni 0 2 o o o 0 1 o o o 1 3 + + + 
BaPu2Ni crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Pu(1), one Pu(2), and three equivalent Ni(1) atoms to form distorted BaPu2Ni3 trigonal bipyramids that share corners with six equivalent Ba(1)Pu2Ni3 trigonal bipyramids and  a cornercorner with one Ni(1)Ba3Pu trigonal pyramid. The Ba(1)-Pu(1) bond length is 2.05 Å. The Ba(1)-Pu(2) bond length is 2.05 Å. All Ba(1)-Ni(1) bond lengths are 3.01 Å. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a linear geometry to one Ba(1) and one Ni(1) atom. The Pu(1)-Ni(1) bond length is 2.05 Å. In the second Pu site, Pu(2) is bonded in a single-bond geometry to one Ba(1) atom. Ni(1) is bonded to three equivalent Ba(1) and one Pu(1) atom to form distorted NiBa3Pu trigonal pyramids that share  a cornercorner with one Ba(1)Pu2Ni3 trigonal bipyramid and corners with six equivalent Ni(1)Ba3Pu trigonal pyramids.