data_LiYTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   10.49
_cell_angle_alpha   16.85
_cell_angle_beta   16.85
_cell_angle_gamma   16.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYTi2
_chemical_formula_sum   'Li1 Y1 Ti2'
_cell_volume   84.5
_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  Li0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.0  0.5  1.0
  Ti  Ti1  1  0.0  0.0  0.19  1.0
  Ti  Ti2  1  0.0  0.0  0.81  1.0

data_LiYTi2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   10.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LiYTi2
_chemical_formula_sum   'Li2 Y2 Ti4'
_cell_volume   169.0
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Y  Y1  2  0.0  0.0  0.5  1.0
  Ti  Ti2  4  0.0  0.0  0.19  1.0

Li Y Ti Ti
LiYTi2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. The Li(1)-Ti(1) bond length is 2.01 Å. The Li(1)-Ti(2) bond length is 1.96 Å. Y(1) is bonded to six equivalent Y(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted edge and corner-sharing YY6Ti2 hexagonal bipyramids. All Y(1)-Y(1) bond lengths are 3.07 Å. The Y(1)-Ti(1) bond length is 3.26 Å. The Y(1)-Ti(2) bond length is 3.26 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Li(1) and one Y(1) atom. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Li(1) and one Y(1) atom.