data_TiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe2Br
_chemical_formula_sum   'Ti1 Se2 Br1'
_cell_volume   79.77
_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
  Se  Se1  1  0.12  0.12  0.12  1.0
  Se  Se2  1  0.71  0.71  0.71  1.0
  Br  Br0  1  0.42  0.42  0.42  1.0

data_TiSe2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSe2Br
_chemical_formula_sum   'Ti3 Se6 Br3'
_cell_volume   239.3
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Se  Se1  3  0.0  0.0  0.29  1.0
  Se  Se2  3  0.0  0.0  0.88  1.0
  Br  Br3  3  0.0  0.0  0.58  1.0

Ti Se Se Br
TiSe2Br is Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Se(1), four equivalent Se(2), and three equivalent Br(1) atoms. The Ti(1)-Se(1) bond length is 1.48 Å. There are three shorter (2.83 Å) and one longer (3.45 Å) Ti(1)-Se(2) bond length. All Ti(1)-Br(1) bond lengths are 2.96 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Br(1) atoms. All Se(1)-Br(1) bond lengths are 2.83 Å. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to four equivalent Ti(1) and three equivalent Br(1) atoms. All Se(2)-Br(1) bond lengths are 2.83 Å. Br(1) is bonded in a distorted q6 geometry to three equivalent Ti(1), three equivalent Se(1), and three equivalent Se(2) atoms.