data_PuPa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuPa2Tl
_chemical_formula_sum   'Pu1 Pa2 Tl1'
_cell_volume   100.79
_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  Pu2  1  0.69  0.69  0.69  1.0
  Pa  Pa0  1  0.54  0.54  0.54  1.0
  Pa  Pa1  1  0.85  0.85  0.85  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0

data_PuPa2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PuPa2Tl
_chemical_formula_sum   'Pu3 Pa6 Tl3'
_cell_volume   302.37
_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  0.31  1.0
  Pa  Pa1  3  0.0  0.0  0.15  1.0
  Pa  Pa2  3  0.0  0.0  0.46  1.0
  Tl  Tl3  3  0.0  0.0  0.0  1.0

Pu Pa Pa Tl
PuPa2Tl crystallizes in the trigonal R3m space group. Pu(1) is bonded in a distorted linear geometry to one Pa(1), one Pa(2), and three equivalent Tl(1) atoms. The Pu(1)-Pa(1) bond length is 1.96 Å. The Pu(1)-Pa(2) bond length is 1.96 Å. All Pu(1)-Tl(1) bond lengths are 3.04 Å. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a single-bond geometry to one Pu(1) atom. In the second Pa site, Pa(2) is bonded in a linear geometry to one Pu(1) and one Tl(1) atom. The Pa(2)-Tl(1) bond length is 1.96 Å. Tl(1) is bonded in a 4-coordinate geometry to three equivalent Pu(1) and one Pa(2) atom.