data_Li2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   138.33
_cell_angle_beta   138.33
_cell_angle_gamma   60.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiBr
_chemical_formula_sum   'Li2 Ti1 Br1'
_cell_volume   68.82
_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
  Li  Li2  1  0.92  0.0  0.33  1.0
  Ti  Ti3  1  0.0  0.0  0.67  1.0
  Br  Br0  1  0.0  0.92  0.33  1.0

data_Li2TiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   5.4
_cell_angle_alpha   110.83
_cell_angle_beta   110.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiBr
_chemical_formula_sum   'Li2 Ti1 Br1'
_cell_volume   68.82
_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
  Li  Li1  1  0.33  0.41  0.41  1.0
  Ti  Ti2  1  0.67  0.67  0.67  1.0
  Br  Br3  1  0.41  0.33  0.41  1.0

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