data_PuTh2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuTh2Tl
_chemical_formula_sum   'Pu1 Th2 Tl1'
_cell_volume   114.89
_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  Pu0  1  0.86  0.86  0.86  1.0
  Th  Th1  1  0.93  0.93  0.93  1.0
  Th  Th2  1  0.79  0.79  0.79  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0

data_PuTh2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PuTh2Tl
_chemical_formula_sum   'Pu3 Th6 Tl3'
_cell_volume   344.67
_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  0.14  1.0
  Th  Th1  3  0.0  0.0  0.07  1.0
  Th  Th2  3  0.0  0.0  0.21  1.0
  Tl  Tl3  3  0.0  0.0  0.0  1.0

Pu Th Th Tl
Pu Th Th Tl 0 2 o o o 0 1 o o o 1 3 + + + 
PuTh2Tl crystallizes in the trigonal R3m space group. Pu(1) is bonded in a linear geometry to one Th(1) and one Th(2) atom. The Pu(1)-Th(1) bond length is 0.95 Å. The Pu(1)-Th(2) bond length is 0.95 Å. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a linear geometry to one Pu(1) and one Tl(1) atom. The Th(1)-Tl(1) bond length is 0.95 Å. In the second Th site, Th(2) is bonded in a distorted single-bond geometry to one Pu(1) and three equivalent Tl(1) atoms. All Th(2)-Tl(1) bond lengths are 3.54 Å. Tl(1) is bonded in a single-bond geometry to one Th(1) and three equivalent Th(2) atoms.