data_YPu2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPu2Zr
_chemical_formula_sum   'Y1 Pu2 Zr1'
_cell_volume   97.55
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Pu  Pu0  1  0.48  0.48  0.48  1.0
  Pu  Pu1  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.65  0.65  0.65  1.0

data_YPu2Zr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YPu2Zr
_chemical_formula_sum   'Y3 Pu6 Zr3'
_cell_volume   292.65
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Pu  Pu1  3  0.0  0.0  0.17  1.0
  Pu  Pu2  3  0.0  0.0  0.52  1.0
  Zr  Zr3  3  0.0  0.0  0.35  1.0

Y Pu Pu Zr
Y Pu Pu Zr 0 2 - - - 1 3 o o o 2 3 o o o 
Pu2YZr crystallizes in the trigonal R3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. The Pu(1)-Zr(1) bond length is 2.19 Å. In the second Pu site, Pu(2) is bonded in a distorted linear geometry to one Y(1) and one Zr(1) atom. The Pu(2)-Y(1) bond length is 2.19 Å. The Pu(2)-Zr(1) bond length is 2.19 Å. Y(1) is bonded in a 4-coordinate geometry to one Pu(2) and three equivalent Zr(1) atoms. All Y(1)-Zr(1) bond lengths are 2.99 Å. Zr(1) is bonded to one Pu(1), one Pu(2), and three equivalent Y(1) atoms to form distorted corner-sharing ZrY3Pu2 trigonal bipyramids.