data_LiPu2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPu2W
_chemical_formula_sum   'Li1 Pu2 W1'
_cell_volume   80.13
_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  0.13  0.13  0.13  1.0
  Pu  Pu2  1  0.71  0.71  0.71  1.0
  W  W3  1  0.42  0.42  0.42  1.0

data_LiPu2W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiPu2W
_chemical_formula_sum   'Li3 Pu6 W3'
_cell_volume   240.39
_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  0.29  1.0
  Pu  Pu2  3  0.0  0.0  0.87  1.0
  W  W3  3  0.0  0.0  0.58  1.0

Li Pu Pu W
Li Pu Pu W 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
LiPu2W is Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to one Pu(1), four equivalent Pu(2), and three equivalent W(1) atoms. The Li(1)-Pu(1) bond length is 1.57 Å. There are three shorter (2.84 Å) and one longer (3.43 Å) Li(1)-Pu(2) bond length. All Li(1)-W(1) bond lengths are 2.98 Å. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a distorted single-bond geometry to one Li(1) and four equivalent W(1) atoms. There are three shorter (2.84 Å) and one longer (3.43 Å) Pu(1)-W(1) bond length. In the second Pu site, Pu(2) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent W(1) atoms. There are three shorter (2.84 Å) and one longer (3.43 Å) Pu(2)-W(1) bond length. W(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Pu(1), and four equivalent Pu(2) atoms.