data_YHf2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Tl
_chemical_formula_sum   'Y1 Hf2 Tl1'
_cell_volume   98.47
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.66  0.66  0.36  1.0
  Hf  Hf1  1  0.66  0.66  0.57  1.0
  Tl  Tl2  1  0.0  0.0  0.47  1.0

data_YHf2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YHf2Tl
_chemical_formula_sum   'Y2 Hf4 Tl2'
_cell_volume   196.94
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.16  0.5  0.36  1.0
  Hf  Hf2  2  0.16  0.5  0.57  1.0
  Tl  Tl3  2  0.0  0.0  0.47  1.0

Y Hf Hf Tl
Y Hf Hf Tl 0 1 - - o 0 0 + o o 0 0 o + o 1 3 + + o 1 2 o o o 2 3 + + o 
YHf2Tl crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 8-coordinate geometry to four equivalent Y(1), one Hf(2), and three equivalent Hf(1) atoms. All Y(1)-Y(1) bond lengths are 3.32 Å. The Y(1)-Hf(2) bond length is 4.17 Å. There is one shorter (3.62 Å) and two longer (4.08 Å) Y(1)-Hf(1) bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to three equivalent Y(1), one Hf(2), and one Tl(1) atom. The Hf(1)-Hf(2) bond length is 1.83 Å. The Hf(1)-Tl(1) bond length is 1.84 Å. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to one Y(1), one Hf(1), and three equivalent Tl(1) atoms. There is one shorter (1.84 Å) and two longer (2.63 Å) Hf(2)-Tl(1) bond lengths. Tl(1) is bonded in a 2-coordinate geometry to one Hf(1) and three equivalent Hf(2) atoms.