data_Li2TiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   9.67
_cell_length_c   9.67
_cell_angle_alpha   17.05
_cell_angle_beta   17.05
_cell_angle_gamma   17.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiAs
_chemical_formula_sum   'Li2 Ti1 As1'
_cell_volume   67.83
_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  0.7  1.0
  Li  Li2  1  0.0  0.0  0.88  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.29  1.0

data_Li2TiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   2.87
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   99.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TiAs
_chemical_formula_sum   'Li4 Ti2 As2'
_cell_volume   135.65
_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  0.12  1.0
  Li  Li1  2  0.0  0.0  0.3  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  As  As3  2  0.0  0.0  0.71  1.0

Li Li Ti As
Li Li Ti As 0 1 o o o 1 2 o o + 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
Li2TiAs crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Li2TiAs clusters. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Li(2) atom. The Li(1)-Li(2) bond length is 1.79 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(1) and one Ti(1) atom. The Li(2)-Ti(1) bond length is 1.12 Å. Ti(1) is bonded in a single-bond geometry to one Li(2) and one As(1) atom. The Ti(1)-As(1) bond length is 2.82 Å. As(1) is bonded in a distorted single-bond geometry to one Ti(1) atom.