data_HfScTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04
_cell_length_b   10.04
_cell_length_c   10.04
_cell_angle_alpha   19.21
_cell_angle_beta   19.21
_cell_angle_gamma   19.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScTl2
_chemical_formula_sum   'Hf1 Sc1 Tl2'
_cell_volume   95.87
_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  0.0  0.0  0.78  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.15  1.0
  Tl  Tl3  1  0.0  0.0  0.42  1.0

data_HfScTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   3.35
_cell_length_c   10.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScTl2
_chemical_formula_sum   'Hf2 Sc2 Tl4'
_cell_volume   191.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.22  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Tl  Tl2  2  -0.0  0.0  0.85  1.0
  Tl  Tl3  2  -0.0  0.0  0.58  1.0

Hf Sc Tl Tl
Hf Sc Tl Tl 0 1 o o + 0 3 o o o 1 2 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
ScHfTl2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted linear geometry to one Hf(1) and one Tl(1) atom. The Sc(1)-Hf(1) bond length is 2.17 Å. The Sc(1)-Tl(1) bond length is 1.49 Å. Hf(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Tl(2) atom. The Hf(1)-Tl(2) bond length is 3.66 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Sc(1) and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.72 Å. In the second Tl site, Tl(2) is bonded to one Hf(1), one Tl(1), and six equivalent Tl(2) atoms to form a mixture of distorted corner and edge-sharing TlHfTl7 hexagonal bipyramids. All Tl(2)-Tl(2) bond lengths are 3.35 Å.