data_PuCuSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuCuSn2
_chemical_formula_sum   'Pu1 Cu1 Sn2'
_cell_volume   86.72
_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  0.51  0.51  0.51  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.27  0.27  0.27  1.0
  Sn  Sn3  1  0.76  0.76  0.76  1.0

data_PuCuSn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PuCuSn2
_chemical_formula_sum   'Pu3 Cu3 Sn6'
_cell_volume   260.16
_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  0.49  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.24  1.0
  Sn  Sn3  3  0.0  0.0  0.73  1.0

Pu Cu Sn Sn
PuCuSn2 is Heusler structured and crystallizes in the trigonal R3m space group. Pu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Cu(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three shorter (3.42 Å) and three longer (3.61 Å) Pu(1)-Cu(1) bond lengths. There is one shorter (2.96 Å) and three longer (3.07 Å) Pu(1)-Sn(1) bond lengths. There is one shorter (2.96 Å) and three longer (3.07 Å) Pu(1)-Sn(2) bond lengths. Cu(1) is bonded in a 14-coordinate geometry to six equivalent Pu(1), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three shorter (2.97 Å) and one longer (3.28 Å) Cu(1)-Sn(1) bond length. There is one shorter (2.96 Å) and three longer (3.07 Å) Cu(1)-Sn(2) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Pu(1) and four equivalent Cu(1) atoms. In the second Sn site, Sn(2) is bonded in a distorted body-centered cubic geometry to four equivalent Pu(1) and four equivalent Cu(1) atoms.