data_Ti2CrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   133.96
_cell_angle_beta   133.96
_cell_angle_gamma   67.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrHg
_chemical_formula_sum   'Ti2 Cr1 Hg1'
_cell_volume   64.92
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.97  0.0  0.1  1.0
  Cr  Cr0  1  0.0  0.0  0.19  1.0
  Hg  Hg1  1  0.0  0.97  0.1  1.0

data_Ti2CrHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.03
_cell_angle_alpha   113.02
_cell_angle_beta   113.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrHg
_chemical_formula_sum   'Ti2 Cr1 Hg1'
_cell_volume   64.92
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.1  0.13  0.13  1.0
  Cr  Cr2  1  0.19  0.19  0.19  1.0
  Hg  Hg3  1  0.13  0.1  0.13  1.0

Ti Ti Cr Hg
Ti2CrHg is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ti2CrHg cluster. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(2) and one Hg(1) atom. The Ti(1)-Ti(2) bond length is 0.61 Å. The Ti(1)-Hg(1) bond length is 0.61 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1), one Cr(1), and one Hg(1) atom. The Ti(2)-Cr(1) bond length is 0.39 Å. The Ti(2)-Hg(1) bond length is 0.18 Å. Cr(1) is bonded in a 2-coordinate geometry to one Ti(2) and one Hg(1) atom. The Cr(1)-Hg(1) bond length is 0.39 Å. Hg(1) is bonded in a single-bond geometry to one Ti(1), one Ti(2), and one Cr(1) atom.