data_Ba2LiTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   136.62
_cell_angle_beta   136.62
_cell_angle_gamma   63.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiTi
_chemical_formula_sum   'Ba2 Li1 Ti1'
_cell_volume   145.55
_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
  Ba  Ba0  1  0.0  0.0  0.78  1.0
  Ba  Ba1  1  0.0  0.51  0.89  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.51  0.0  0.89  1.0

data_Ba2LiTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   6.79
_cell_angle_alpha   111.69
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiTi
_chemical_formula_sum   'Ba2 Li1 Ti1'
_cell_volume   145.55
_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
  Ba  Ba0  1  0.22  0.0  0.22  1.0
  Ba  Ba1  1  0.62  0.51  0.62  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.11  0.0  0.62  1.0

Ba Ba Li Ti
Ba Ba Li Ti 0 2 o o + 0 1 o o o 0 3 o o o 1 3 - o - 1 3 - + o 1 3 o o o 1 3 o + + 1 2 o + + 2 3 - o - 
LiBa2Ti crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ti(1) atom. The Li(1)-Ba(1) bond length is 1.46 Å. The Li(1)-Ba(2) bond length is 2.85 Å. The Li(1)-Ti(1) bond length is 2.85 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), and one Ti(1) atom. The Ba(1)-Ba(2) bond length is 2.96 Å. The Ba(1)-Ti(1) bond length is 2.96 Å. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), and four equivalent Ti(1) atoms. There are a spread of Ba(2)-Ti(1) bond distances ranging from 3.49-3.60 Å. Ti(1) is bonded in a 6-coordinate geometry to one Li(1), one Ba(1), and four equivalent Ba(2) atoms.