data_LiTi2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Ag
_chemical_formula_sum   'Li1 Ti2 Ag1'
_cell_volume   65.67
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.63  0.63  0.43  1.0
  Ti  Ti3  1  0.63  0.63  0.78  1.0
  Ag  Ag0  1  0.0  0.0  0.1  1.0

data_LiTi2Ag
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTi2Ag
_chemical_formula_sum   'Li2 Ti4 Ag2'
_cell_volume   131.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.13  0.5  0.43  1.0
  Ti  Ti2  2  0.13  0.5  0.78  1.0
  Ag  Ag3  2  0.0  0.0  0.1  1.0

Li Ti Ti Ag
Li Ti Ti Ag 0 3 o o o 0 2 - - - 1 2 o o o 
LiTi2Ag crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to one Ti(2) and one Ag(1) atom. The Li(1)-Ti(2) bond length is 2.21 Å. The Li(1)-Ag(1) bond length is 0.63 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to one Ti(2), four equivalent Ti(1), and four equivalent Ag(1) atoms. The Ti(1)-Ti(2) bond length is 2.15 Å. All Ti(1)-Ti(1) bond lengths are 3.25 Å. There are a spread of Ti(1)-Ag(1) bond distances ranging from 2.65-3.52 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one Li(1) and one Ti(1) atom. Ag(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Ti(1) atoms.