data_LaTiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   134.08
_cell_angle_beta   134.08
_cell_angle_gamma   66.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiHg2
_chemical_formula_sum   'La1 Ti1 Hg2'
_cell_volume   100.36
_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
  La  La2  1  0.0  0.27  0.43  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.27  0.0  0.43  1.0
  Hg  Hg1  1  0.0  0.0  0.86  1.0

data_LaTiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.83
_cell_angle_alpha   112.96
_cell_angle_beta   112.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiHg2
_chemical_formula_sum   'La1 Ti1 Hg2'
_cell_volume   100.36
_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
  La  La0  1  0.16  0.43  0.16  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.43  0.16  0.16  1.0
  Hg  Hg3  1  0.86  0.86  0.86  1.0

La Ti Hg Hg
La Ti Hg Hg 0 1 o o o 0 2 o o o 1 3 o o - 1 2 o o o 
LaTiHg2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LaTiHg2 cluster. La(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Hg(1) atom. The La(1)-Ti(1) bond length is 1.80 Å. The La(1)-Hg(1) bond length is 1.75 Å. Ti(1) is bonded in a distorted single-bond geometry to one La(1), one Hg(1), and one Hg(2) atom. The Ti(1)-Hg(1) bond length is 1.80 Å. The Ti(1)-Hg(2) bond length is 0.82 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to one La(1) and one Ti(1) atom. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Ti(1) atom.