data_Pu2ZrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2ZrHg
_chemical_formula_sum   'Pu2 Zr1 Hg1'
_cell_volume   88.69
_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
  Pu  Pu1  1  0.77  0.77  0.77  1.0
  Pu  Pu2  1  0.31  0.31  0.31  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.54  0.54  0.54  1.0

data_Pu2ZrHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Pu2ZrHg
_chemical_formula_sum   'Pu6 Zr3 Hg3'
_cell_volume   266.06
_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
  Pu  Pu0  3  0.0  0.0  0.23  1.0
  Pu  Pu1  3  0.0  0.0  0.69  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.46  1.0

Pu Pu Zr Hg
Pu2ZrHg is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 5-coordinate geometry to four equivalent Zr(1) and four equivalent Hg(1) atoms. There is one shorter (2.82 Å) and three longer (3.15 Å) Pu(1)-Zr(1) bond lengths. There is one shorter (2.82 Å) and three longer (3.15 Å) Pu(1)-Hg(1) bond lengths. In the second Pu site, Pu(2) is bonded in a 7-coordinate geometry to three equivalent Zr(1) and four equivalent Hg(1) atoms. All Pu(2)-Zr(1) bond lengths are 2.91 Å. There is one shorter (2.82 Å) and three longer (3.15 Å) Pu(2)-Hg(1) bond lengths. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Pu(2), four equivalent Pu(1), and three equivalent Hg(1) atoms. All Zr(1)-Hg(1) bond lengths are 3.28 Å. Hg(1) is bonded in a 11-coordinate geometry to four equivalent Pu(1), four equivalent Pu(2), and three equivalent Zr(1) atoms.