data_TeIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.48
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Br
_chemical_formula_sum   'Te1 Ir2 Br1'
_cell_volume   78.66
_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
  Te  Te3  1  0.0  0.0  0.48  1.0
  Ir  Ir1  1  0.63  0.74  0.07  1.0
  Ir  Ir2  1  0.63  0.74  0.88  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TeIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.48
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Br
_chemical_formula_sum   'Te1 Ir2 Br1'
_cell_volume   78.66
_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
  Te  Te0  1  0.0  0.0  0.48  1.0
  Ir  Ir1  1  0.63  0.74  0.07  1.0
  Ir  Ir2  1  0.63  0.74  0.88  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Te Ir Ir Br
Ir2TeBr crystallizes in the triclinic P1 space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Ir(2), two equivalent Te(1), and two equivalent Br(1) atoms. The Ir(1)-Ir(2) bond length is 1.33 Å. There is one shorter (3.19 Å) and one longer (3.59 Å) Ir(1)-Te(1) bond length. There is one shorter (1.60 Å) and one longer (2.29 Å) Ir(1)-Br(1) bond length. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one Ir(1), two equivalent Te(1), and two equivalent Br(1) atoms. There is one shorter (3.19 Å) and one longer (3.59 Å) Ir(2)-Te(1) bond length. There is one shorter (1.73 Å) and one longer (2.38 Å) Ir(2)-Br(1) bond length. Te(1) is bonded in a 9-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), four equivalent Te(1), and one Br(1) atom. There are two shorter (3.25 Å) and two longer (3.48 Å) Te(1)-Te(1) bond lengths. The Te(1)-Br(1) bond length is 3.32 Å. Br(1) is bonded in a 2-coordinate geometry to two equivalent Ir(1), two equivalent Ir(2), and one Te(1) atom.