data_YHf2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   3.21
_cell_angle_alpha   103.09
_cell_angle_beta   103.09
_cell_angle_gamma   120.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Hg
_chemical_formula_sum   'Y1 Hf2 Hg1'
_cell_volume   95.13
_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  0.81  0.69  0.43  1.0
  Hf  Hf1  1  0.81  0.31  0.43  1.0
  Hg  Hg2  1  0.09  0.0  0.0  1.0

data_YHf2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.51
_cell_length_c   6.21
_cell_angle_alpha   115.16
_cell_angle_beta   103.09
_cell_angle_gamma   94.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHf2Hg
_chemical_formula_sum   'Y1 Hf2 Hg1'
_cell_volume   95.13
_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  Y0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.12  0.69  0.51  1.0
  Hf  Hf2  1  0.74  0.31  0.12  1.0
  Hg  Hg3  1  0.0  0.0  0.09  1.0

Y Hf Hf Hg
Y Hf Hf Hg 0 3 o o o 0 1 - - - 0 2 - o o 1 3 + + + 1 2 o o o 
YHf2Hg crystallizes in the triclinic P1 space group. Y(1) is bonded in a single-bond geometry to one Hf(2), two equivalent Hf(1), and one Hg(1) atom. The Y(1)-Hf(2) bond length is 2.94 Å. There is one shorter (1.88 Å) and one longer (2.56 Å) Y(1)-Hf(1) bond length. The Y(1)-Hg(1) bond length is 0.55 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), one Hf(2), and one Hg(1) atom. The Hf(1)-Hf(2) bond length is 2.41 Å. The Hf(1)-Hg(1) bond length is 1.90 Å. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to one Y(1), one Hf(1), and one Hg(1) atom. The Hf(2)-Hg(1) bond length is 3.62 Å. Hg(1) is bonded in a single-bond geometry to one Y(1), one Hf(1), and one Hf(2) atom.