data_Ce2PuZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2PuZr
_chemical_formula_sum   'Ce2 Pu1 Zr1'
_cell_volume   190.9
_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
  Ce  Ce0  1  0.86  0.86  0.86  1.0
  Ce  Ce1  1  0.29  0.29  0.29  1.0
  Pu  Pu2  1  0.57  0.57  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_Ce2PuZr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   15.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce2PuZr
_chemical_formula_sum   'Ce6 Pu3 Zr3'
_cell_volume   572.7
_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
  Ce  Ce0  3  0.0  0.0  0.14  1.0
  Ce  Ce1  3  0.0  0.0  0.71  1.0
  Pu  Pu2  3  0.0  0.0  0.43  1.0
  Zr  Zr3  3  0.0  0.0  -0.0  1.0

Ce Ce Pu Zr
PuCe2Zr is Heusler structured and crystallizes in the trigonal R3m space group. Pu(1) is bonded in a 11-coordinate geometry to four equivalent Ce(1), four equivalent Ce(2), and three equivalent Zr(1) atoms. There are three shorter (3.81 Å) and one longer (4.51 Å) Pu(1)-Ce(1) bond length. There are three shorter (3.81 Å) and one longer (4.51 Å) Pu(1)-Ce(2) bond length. All Pu(1)-Zr(1) bond lengths are 4.03 Å. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a single-bond geometry to four equivalent Pu(1), three equivalent Ce(2), and one Zr(1) atom. All Ce(1)-Ce(2) bond lengths are 4.03 Å. The Ce(1)-Zr(1) bond length is 2.29 Å. In the second Ce site, Ce(2) is bonded in a 11-coordinate geometry to four equivalent Pu(1), three equivalent Ce(1), and four equivalent Zr(1) atoms. There are three shorter (3.81 Å) and one longer (4.51 Å) Ce(2)-Zr(1) bond length. Zr(1) is bonded in a single-bond geometry to three equivalent Pu(1), one Ce(1), and four equivalent Ce(2) atoms.