data_LiPuU2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPuU2
_chemical_formula_sum   'Li1 Pu1 U2'
_cell_volume   66.11
_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
  Pu  Pu1  1  0.21  0.21  0.21  1.0
  U  U2  1  0.6  0.6  0.6  1.0
  U  U3  1  0.81  0.81  0.81  1.0

data_LiPuU2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiPuU2
_chemical_formula_sum   'Li3 Pu3 U6'
_cell_volume   198.32
_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
  Pu  Pu1  3  0.0  0.0  0.79  1.0
  U  U2  3  0.0  0.0  0.19  1.0
  U  U3  3  0.0  0.0  0.4  1.0

Li Pu U U
LiPuU2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 2-coordinate geometry to one Pu(1), one U(2), and three equivalent U(1) atoms. The Li(1)-Pu(1) bond length is 2.33 Å. The Li(1)-U(2) bond length is 2.07 Å. All Li(1)-U(1) bond lengths are 2.71 Å. Pu(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent U(1) atoms. All Pu(1)-U(1) bond lengths are 2.71 Å. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Pu(1), and one U(2) atom. The U(1)-U(2) bond length is 2.33 Å. In the second U site, U(2) is bonded in a distorted single-bond geometry to one Li(1) and one U(1) atom.