data_TiIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIrBr2
_chemical_formula_sum   'Ti1 Ir1 Br2'
_cell_volume   70.78
_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
  Ir  Ir2  1  0.22  0.22  0.0  1.0
  Br  Br0  1  0.0  0.22  0.79  1.0
  Br  Br1  1  0.22  0.0  0.79  1.0

data_TiIrBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIrBr2
_chemical_formula_sum   'Ti2 Ir2 Br4'
_cell_volume   141.56
_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
  Ir  Ir1  2  0.22  0.0  0.0  1.0
  Br  Br2  4  0.11  0.11  0.79  1.0

Ti Ir Br Br
Ti Ir Br Br 0 3 o o - 0 2 o o - 0 1 o o o 1 2 o o - 1 3 o o - 2 3 o o o 
TiIrBr2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiIrBr2 clusters. Ti(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Br(1) atoms. The Ti(1)-Ir(1) bond length is 1.39 Å. Both Ti(1)-Br(1) bond lengths are 1.23 Å. Ir(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Br(1) atoms. Both Ir(1)-Br(1) bond lengths are 1.23 Å. Br(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Ir(1) atom.