data_DyPu2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPu2Cu
_chemical_formula_sum   'Dy1 Pu2 Cu1'
_cell_volume   88.23
_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
  Dy  Dy1  1  0.53  0.53  0.53  1.0
  Pu  Pu2  1  0.3  0.3  0.3  1.0
  Pu  Pu3  1  0.77  0.77  0.77  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_DyPu2Cu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   DyPu2Cu
_chemical_formula_sum   'Dy3 Pu6 Cu3'
_cell_volume   264.7
_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
  Dy  Dy0  3  0.0  0.0  0.47  1.0
  Pu  Pu1  3  0.0  0.0  0.23  1.0
  Pu  Pu2  3  0.0  0.0  0.7  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Dy Pu Pu Cu
Dy Pu Pu Cu 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
Pu2DyCu 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 8-coordinate geometry to four equivalent Dy(1) and four equivalent Cu(1) atoms. There is one shorter (2.86 Å) and three longer (3.13 Å) Pu(1)-Dy(1) bond lengths. There are three shorter (2.91 Å) and one longer (3.67 Å) Pu(1)-Cu(1) bond length. In the second Pu site, Pu(2) is bonded in a 8-coordinate geometry to four equivalent Dy(1) and four equivalent Cu(1) atoms. There is one shorter (2.86 Å) and three longer (3.13 Å) Pu(2)-Dy(1) bond lengths. There is one shorter (2.86 Å) and three longer (3.13 Å) Pu(2)-Cu(1) bond lengths. Dy(1) is bonded in a 11-coordinate geometry to four equivalent Pu(1), four equivalent Pu(2), and three equivalent Cu(1) atoms. All Dy(1)-Cu(1) bond lengths are 3.31 Å. Cu(1) is bonded in a 7-coordinate geometry to four equivalent Pu(1), four equivalent Pu(2), and three equivalent Dy(1) atoms.