data_TiAg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.97
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Hg
_chemical_formula_sum   'Ti1 Ag2 Hg1'
_cell_volume   75.67
_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  Ti3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.49  0.51  1.0
  Ag  Ag1  1  0.51  0.0  0.51  1.0
  Hg  Hg2  1  0.51  0.49  0.0  1.0

data_TiAg2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.97
_cell_length_b   3.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiAg2Hg
_chemical_formula_sum   'Ti1 Ag2 Hg1'
_cell_volume   75.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ag  Ag1  1  0.0  0.5  0.51  1.0
  Ag  Ag2  1  0.49  0.0  0.51  1.0
  Hg  Hg3  1  0.49  0.5  0.0  1.0

Ti Ag Ag Hg
TiAg2Hg crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ag(1), four equivalent Ag(2), and four equivalent Hg(1) atoms. There are a spread of Ti(1)-Ag(1) bond distances ranging from 3.44-3.63 Å. There are a spread of Ti(1)-Ag(2) bond distances ranging from 2.86-3.01 Å. There are a spread of Ti(1)-Hg(1) bond distances ranging from 2.83-2.99 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 14-coordinate geometry to four equivalent Ti(1), two equivalent Ag(1), four equivalent Ag(2), and four equivalent Hg(1) atoms. Both Ag(1)-Ag(1) bond lengths are 3.03 Å. There are a spread of Ag(1)-Ag(2) bond distances ranging from 2.83-2.99 Å. There are a spread of Ag(1)-Hg(1) bond distances ranging from 2.86-3.01 Å. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to four equivalent Ti(1) and four equivalent Ag(1) atoms. Hg(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Ag(1) atoms.