data_Li2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   28.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiBr
_chemical_formula_sum   'Li2 Ti1 Br1'
_cell_volume   76.3
_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  0.74  1.0
  Li  Li2  1  0.66  0.0  0.36  1.0
  Ti  Ti3  1  0.0  0.0  0.4  1.0
  Br  Br0  1  0.66  0.0  0.21  1.0

data_Li2TiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.4
_cell_length_c   6.96
_cell_angle_alpha   104.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiBr
_chemical_formula_sum   'Li2 Ti1 Br1'
_cell_volume   76.3
_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  0.74  0.74  1.0
  Li  Li1  1  0.34  0.36  0.36  1.0
  Ti  Ti2  1  0.0  0.4  0.4  1.0
  Br  Br3  1  0.34  0.21  0.21  1.0

Li Li Ti Br