data_LiTi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2Br
_chemical_formula_sum   'Li1 Ti2 Br1'
_cell_volume   77.65
_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
  Ti  Ti2  1  0.57  0.0  0.47  1.0
  Ti  Ti3  1  0.57  0.0  0.88  1.0
  Br  Br0  1  0.0  0.0  0.68  1.0

data_LiTi2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.07
_cell_length_b   5.41
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTi2Br
_chemical_formula_sum   'Li2 Ti4 Br2'
_cell_volume   155.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.07  0.5  0.47  1.0
  Ti  Ti2  2  0.07  0.5  0.88  1.0
  Br  Br3  2  0.0  0.0  0.68  1.0

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