data_HfTl4In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl4In
_chemical_formula_sum   'Hf1 Tl4 In1'
_cell_volume   167.73
_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
  Hf  Hf0  1  0.57  0.57  0.57  1.0
  Tl  Tl2  1  0.47  0.47  0.29  1.0
  Tl  Tl3  1  0.47  0.29  0.47  1.0
  Tl  Tl4  1  0.29  0.47  0.47  1.0
  Tl  Tl5  1  0.29  0.29  0.29  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_HfTl4In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   15.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTl4In
_chemical_formula_sum   'Hf3 Tl12 In3'
_cell_volume   503.18
_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
  Hf  Hf0  3  0.0  0.0  0.43  1.0
  Tl  Tl1  9  0.12  0.06  0.59  1.0
  Tl  Tl2  3  0.0  0.0  0.71  1.0
  In  In3  3  0.0  0.0  -0.0  1.0

Hf Tl Tl Tl Tl In
HfTl4In crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 6-coordinate geometry to three equivalent Tl(1), three equivalent Tl(2), and three equivalent In(1) atoms. All Hf(1)-Tl(1) bond lengths are 2.48 Å. All Hf(1)-Tl(2) bond lengths are 3.66 Å. All Hf(1)-In(1) bond lengths are 3.89 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Hf(1), one Tl(2), two equivalent Tl(1), and two equivalent In(1) atoms. The Tl(1)-Tl(2) bond length is 1.97 Å. Both Tl(1)-Tl(1) bond lengths are 1.14 Å. Both Tl(1)-In(1) bond lengths are 3.48 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Tl(1) atoms. In(1) is bonded in a 9-coordinate geometry to three equivalent Hf(1) and six equivalent Tl(1) atoms.