data_YTiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.69
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiHg2
_chemical_formula_sum   'Y1 Ti1 Hg2'
_cell_volume   89.88
_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  0.49  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.75  0.84  0.44  1.0
  Hg  Hg1  1  0.75  0.84  0.54  1.0

data_YTiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.69
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiHg2
_chemical_formula_sum   'Y1 Ti1 Hg2'
_cell_volume   89.88
_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  0.49  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.75  0.84  0.44  1.0
  Hg  Hg3  1  0.75  0.84  0.54  1.0

Y Ti Hg Hg
Y Ti Hg Hg 0 2 - - o 0 3 - - o 0 1 o o + 0 1 o o o 1 3 - - - 1 3 - - o 1 3 o - - 1 2 - - - 1 2 - - o 1 2 o - o 1 1 + o o 1 1 o + o 2 3 o o o 
YTiHg2 crystallizes in the triclinic P1 space group. Y(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Hg(1), and one Hg(2) atom. There is one shorter (3.44 Å) and one longer (3.55 Å) Y(1)-Ti(1) bond length. The Y(1)-Hg(1) bond length is 1.12 Å. The Y(1)-Hg(2) bond length is 1.12 Å. Ti(1) is bonded to two equivalent Y(1), four equivalent Ti(1), one Hg(1), and one Hg(2) atom to form a mixture of distorted corner and edge-sharing TiY2Ti4Hg2 hexagonal bipyramids. There are two shorter (3.49 Å) and two longer (3.69 Å) Ti(1)-Ti(1) bond lengths. The Ti(1)-Hg(1) bond length is 3.25 Å. The Ti(1)-Hg(2) bond length is 3.35 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one Y(1), one Ti(1), and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 0.73 Å. In the second Hg site, Hg(2) is bonded in a 2-coordinate geometry to one Y(1), one Ti(1), and one Hg(1) atom.