data_TiAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl2Br
_chemical_formula_sum   'Ti1 Al2 Br1'
_cell_volume   76.51
_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  0.0  0.49  0.54  1.0
  Al  Al1  1  0.49  0.0  0.54  1.0
  Br  Br2  1  0.49  0.49  0.0  1.0

data_TiAl2Br
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   TiAl2Br
_chemical_formula_sum   'Ti1 Al2 Br1'
_cell_volume   76.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.5  0.54  1.0
  Br  Br2  1  0.5  0.5  -0.0  1.0

Ti Al Al Br
TiAl2Br is alpha iridium vanadium-derived structured and crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 8-coordinate geometry to eight equivalent Al(1) atoms. There are a spread of Ti(1)-Al(1) bond distances ranging from 2.84-3.02 Å. Al(1) is bonded in a 8-coordinate geometry to four equivalent Ti(1) and four equivalent Br(1) atoms. There are a spread of Al(1)-Br(1) bond distances ranging from 2.84-3.02 Å. Br(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Al(1) atoms.