data_IrSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   152.59
_cell_angle_beta   129.14
_cell_angle_gamma   58.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrSe2Br
_chemical_formula_sum   'Ir1 Se2 Br1'
_cell_volume   86.88
_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
  Ir  Ir1  1  0.0  0.0  0.45  1.0
  Se  Se2  1  0.48  0.0  0.42  1.0
  Se  Se3  1  0.0  0.69  0.03  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_IrSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.37
_cell_length_c   6.26
_cell_angle_alpha   115.43
_cell_angle_beta   103.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrSe2Br
_chemical_formula_sum   'Ir1 Se2 Br1'
_cell_volume   86.88
_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
  Ir  Ir0  1  0.55  0.55  0.55  1.0
  Se  Se1  1  0.06  0.58  0.06  1.0
  Se  Se2  1  0.97  0.66  0.66  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ir Se Se Br
Ir Se Se Br 0 2 o - o 0 1 o o o 0 1 - o o 1 2 o - o 1 3 o o o 1 3 + o + 1 1 o + + 2 3 o + o 
IrSe2Br crystallizes in the triclinic P1 space group. Ir(1) is bonded in a 2-coordinate geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There is one shorter (3.12 Å) and one longer (3.14 Å) Ir(1)-Se(1) bond length. There is one shorter (1.28 Å) and one longer (1.99 Å) Ir(1)-Se(2) bond length. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one Se(2), two equivalent Se(1), and two equivalent Br(1) atoms. The Se(1)-Se(2) bond length is 2.68 Å. Both Se(1)-Se(1) bond lengths are 2.96 Å. There is one shorter (2.46 Å) and one longer (2.96 Å) Se(1)-Br(1) bond length. In the second Se site, Se(2) is bonded in a distorted trigonal planar geometry to two equivalent Ir(1), one Se(1), and one Br(1) atom. The Se(2)-Br(1) bond length is 2.13 Å. Br(1) is bonded in a 3-coordinate geometry to one Se(2) and two equivalent Se(1) atoms.