data_PuTl2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuTl2Os
_chemical_formula_sum   'Pu1 Tl2 Os1'
_cell_volume   85.05
_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  0.49  0.49  0.49  1.0
  Tl  Tl2  1  0.75  0.75  0.75  1.0
  Tl  Tl3  1  0.24  0.24  0.24  1.0
  Os  Os0  1  0.0  0.0  0.0  1.0

data_PuTl2Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PuTl2Os
_chemical_formula_sum   'Pu3 Tl6 Os3'
_cell_volume   255.15
_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  0.51  1.0
  Tl  Tl1  3  0.0  0.0  0.25  1.0
  Tl  Tl2  3  0.0  0.0  0.76  1.0
  Os  Os3  3  0.0  0.0  0.0  1.0

Pu Tl Tl Os
Pu Tl Tl Os 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o o + 0 3 o + o 0 3 o + + 0 3 + o o 0 3 + o + 0 3 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 1 3 o + + 1 3 + o + 1 3 + + o 1 3 + + + 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
PuOsTl2 is Heusler structured and crystallizes in the trigonal R3m space group. Pu(1) is bonded in a 14-coordinate geometry to six equivalent Os(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. There are three shorter (3.42 Å) and three longer (3.56 Å) Pu(1)-Os(1) bond lengths. There are three shorter (3.00 Å) and one longer (3.08 Å) Pu(1)-Tl(1) bond length. There are three shorter (3.00 Å) and one longer (3.08 Å) Pu(1)-Tl(2) bond length. Os(1) is bonded in a distorted body-centered cubic geometry to six equivalent Pu(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. There are three shorter (3.00 Å) and one longer (3.08 Å) Os(1)-Tl(1) bond length. There is one shorter (2.85 Å) and three longer (3.08 Å) Os(1)-Tl(2) bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a body-centered cubic geometry to four equivalent Pu(1) and four equivalent Os(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted body-centered cubic geometry to four equivalent Pu(1) and four equivalent Os(1) atoms.