data_LiTiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiBr
_chemical_formula_sum   'Li1 Ti1 Br1'
_cell_volume   57.52
_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  0.07  1.0
  Ti  Ti2  1  0.0  0.55  0.8  1.0
  Br  Br0  1  0.21  0.28  0.92  1.0

data_LiTiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiBr
_chemical_formula_sum   'Li1 Ti1 Br1'
_cell_volume   57.52
_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  0.07  0.0  0.0  1.0
  Ti  Ti1  1  0.8  0.0  0.55  1.0
  Br  Br2  1  0.92  0.21  0.28  1.0

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