data_Ti2AlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   137.03
_cell_angle_beta   137.03
_cell_angle_gamma   62.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlBr
_chemical_formula_sum   'Ti2 Al1 Br1'
_cell_volume   71.39
_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
  Ti  Ti2  1  0.0  0.0  0.6  1.0
  Ti  Ti3  1  0.0  0.97  0.3  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.97  0.0  0.3  1.0

data_Ti2AlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.38
_cell_angle_alpha   111.49
_cell_angle_beta   111.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlBr
_chemical_formula_sum   'Ti2 Al1 Br1'
_cell_volume   71.39
_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
  Ti  Ti0  1  0.33  0.3  0.33  1.0
  Ti  Ti1  1  0.6  0.6  0.6  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.3  0.33  0.33  1.0

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