data_PrHf2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrHf2Tl
_chemical_formula_sum   'Pr1 Hf2 Tl1'
_cell_volume   95.33
_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
  Pr  Pr2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.44  0.44  0.44  1.0
  Hf  Hf1  1  0.81  0.81  0.81  1.0
  Tl  Tl3  1  0.63  0.63  0.63  1.0

data_PrHf2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PrHf2Tl
_chemical_formula_sum   'Pr3 Hf6 Tl3'
_cell_volume   285.98
_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
  Pr  Pr0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.19  1.0
  Hf  Hf2  3  0.0  0.0  0.56  1.0
  Tl  Tl3  3  0.0  0.0  0.37  1.0

Pr Hf Hf Tl
Pr Hf Hf Tl 0 2 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 1 3 o o o 2 3 o o o 
PrHf2Tl crystallizes in the trigonal R3m space group. Pr(1) is bonded in a 4-coordinate geometry to one Hf(2) and three equivalent Tl(1) atoms. The Pr(1)-Hf(2) bond length is 2.35 Å. All Pr(1)-Tl(1) bond lengths are 3.00 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Hf(1)-Tl(1) bond length is 2.35 Å. In the second Hf site, Hf(2) is bonded in a distorted linear geometry to one Pr(1) and one Tl(1) atom. The Hf(2)-Tl(1) bond length is 2.35 Å. Tl(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one Hf(1), and one Hf(2) atom.