data_LiTiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiCl
_chemical_formula_sum   'Li1 Ti1 Cl1'
_cell_volume   61.68
_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  0.57  0.57  0.57  1.0
  Cl  Cl0  1  0.14  0.14  0.14  1.0

data_LiTiCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTiCl
_chemical_formula_sum   'Li3 Ti3 Cl3'
_cell_volume   185.03
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.43  1.0
  Cl  Cl2  3  0.0  0.0  0.86  1.0

Li Ti Cl
LiTiCl crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Ti(1) and one Cl(1) atom. All Li(1)-Ti(1) bond lengths are 2.78 Å. The Li(1)-Cl(1) bond length is 1.48 Å. Ti(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Cl(1) atoms. All Ti(1)-Cl(1) bond lengths are 2.78 Å. Cl(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent Ti(1) atoms.