data_TiAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   138.06
_cell_angle_beta   138.06
_cell_angle_gamma   60.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Br
_chemical_formula_sum   'Ti1 Al2 Br1'
_cell_volume   74.31
_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  Ti3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.98  0.0  0.38  1.0
  Al  Al1  1  0.0  0.98  0.38  1.0
  Br  Br2  1  0.0  0.0  0.76  1.0

data_TiAl2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   120.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl2Br
_chemical_formula_sum   'Ti2 Al4 Br2'
_cell_volume   148.62
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.01  0.01  0.4  1.0
  Br  Br2  2  0.0  0.0  0.76  1.0

Ti Al Al Br