data_LiTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   4.27
_cell_angle_alpha   138.76
_cell_angle_beta   129.14
_cell_angle_gamma   67.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiB2
_chemical_formula_sum   'Li1 Ti1 B2'
_cell_volume   39.26
_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  Li2  1  0.0  0.0  0.53  1.0
  Ti  Ti3  1  0.0  0.84  1.0  1.0
  B  B0  1  0.0  0.0  0.44  1.0
  B  B1  1  0.5  0.0  0.14  1.0

data_LiTiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.67
_cell_length_c   4.27
_cell_angle_alpha   115.43
_cell_angle_beta   110.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiB2
_chemical_formula_sum   'Li1 Ti1 B2'
_cell_volume   39.26
_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  0.53  0.53  1.0
  Ti  Ti1  1  0.16  0.16  0.16  1.0
  B  B2  1  0.0  0.14  0.64  1.0
  B  B3  1  0.0  0.44  0.44  1.0

Li Ti B B
Li Ti B B 0 2 o o o 0 3 - o o 1 2 o + + 2 3 - o o 