data_SrIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   153.72
_cell_angle_beta   140.76
_cell_angle_gamma   47.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Br
_chemical_formula_sum   'Sr1 Ir2 Br1'
_cell_volume   87.63
_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
  Sr  Sr3  1  0.0  0.0  0.21  1.0
  Ir  Ir1  1  0.0  0.28  0.01  1.0
  Ir  Ir2  1  0.54  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.56
_cell_length_c   6.8
_cell_angle_alpha   109.62
_cell_angle_beta   103.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Br
_chemical_formula_sum   'Sr1 Ir2 Br1'
_cell_volume   87.63
_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
  Sr  Sr0  1  0.79  0.79  0.79  1.0
  Ir  Ir1  1  0.34  0.79  0.34  1.0
  Ir  Ir2  1  0.99  0.28  0.28  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Ir Ir Br
Sr Ir Ir Br 0 3 o o o 0 2 - o o 1 3 o o o 1 2 o + + 1 2 o o o 1 2 - + o 1 2 - o - 2 2 o + + 2 3 o o o 
SrIr2Br crystallizes in the triclinic P1 space group. Sr(1) is bonded in a single-bond geometry to two equivalent Ir(2) and one Br(1) atom. There is one shorter (3.06 Å) and one longer (3.83 Å) Sr(1)-Ir(2) bond length. The Sr(1)-Br(1) bond length is 1.45 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a single-bond geometry to four equivalent Ir(2) and one Br(1) atom. There are a spread of Ir(1)-Ir(2) bond distances ranging from 2.45-3.19 Å. The Ir(1)-Br(1) bond length is 1.88 Å. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to two equivalent Sr(1), two equivalent Ir(2), four equivalent Ir(1), and one Br(1) atom. Both Ir(2)-Ir(2) bond lengths are 3.09 Å. The Ir(2)-Br(1) bond length is 2.76 Å. Br(1) is bonded in a distorted bent 150 degrees geometry to one Sr(1), one Ir(1), and one Ir(2) atom.