data_Lu2HfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2HfTl
_chemical_formula_sum   'Lu2 Hf1 Tl1'
_cell_volume   99.92
_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
  Lu  Lu1  1  0.52  0.52  0.52  1.0
  Lu  Lu2  1  0.84  0.84  0.84  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.68  0.68  0.68  1.0

data_Lu2HfTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu2HfTl
_chemical_formula_sum   'Lu6 Hf3 Tl3'
_cell_volume   299.75
_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
  Lu  Lu0  3  0.0  0.0  0.16  1.0
  Lu  Lu1  3  0.0  0.0  0.48  1.0
  Hf  Hf2  3  0.0  0.0  0.0  1.0
  Tl  Tl3  3  0.0  0.0  0.32  1.0

Lu Lu Hf Tl
Lu Lu Hf Tl 0 3 o o o 1 3 o o o 1 2 + + + 
Lu2HfTl crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a single-bond geometry to one Tl(1) atom. The Lu(1)-Tl(1) bond length is 2.02 Å. In the second Lu site, Lu(2) is bonded in a distorted linear geometry to one Hf(1) and one Tl(1) atom. The Lu(2)-Hf(1) bond length is 2.02 Å. The Lu(2)-Tl(1) bond length is 2.02 Å. Hf(1) is bonded to one Lu(2) and three equivalent Tl(1) atoms to form distorted corner-sharing HfLuTl3 trigonal pyramids. All Hf(1)-Tl(1) bond lengths are 3.01 Å. Tl(1) is bonded in a distorted linear geometry to one Lu(1), one Lu(2), and three equivalent Hf(1) atoms.