data_BaIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Br
_chemical_formula_sum   'Ba1 Ir2 Br1'
_cell_volume   104.07
_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
  Ba  Ba0  1  0.77  0.77  0.01  1.0
  Ir  Ir2  1  0.77  0.77  0.89  1.0
  Ir  Ir3  1  0.0  0.0  0.52  1.0
  Br  Br1  1  0.0  0.0  0.99  1.0

data_BaIr2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaIr2Br
_chemical_formula_sum   'Ba2 Ir4 Br2'
_cell_volume   208.14
_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
  Ba  Ba0  2  0.27  0.5  0.01  1.0
  Ir  Ir1  2  0.0  0.0  0.52  1.0
  Ir  Ir2  2  0.27  0.5  0.89  1.0
  Br  Br3  2  0.0  0.0  0.99  1.0

Ba Ir Ir Br
Ba Ir Ir Br 0 3 + + - 0 1 o o - 1 2 + + o 1 2 + o o 1 2 o + o 2 2 + o o 2 2 o + o 2 3 o o o 
BaIr2Br crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted L-shaped geometry to one Ir(1), one Ir(2), and one Br(1) atom. The Ba(1)-Ir(1) bond length is 1.02 Å. The Ba(1)-Ir(2) bond length is 4.33 Å. The Ba(1)-Br(1) bond length is 1.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 3.28 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ir(1), and four equivalent Ir(2) atoms. All Ir(2)-Ir(2) bond lengths are 3.55 Å. Br(1) is bonded in a distorted single-bond geometry to one Ba(1) atom.