data_BaReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReIr2
_chemical_formula_sum   'Ba1 Re1 Ir2'
_cell_volume   77.1
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.57  0.57  0.0  1.0
  Ir  Ir1  1  0.0  0.57  0.46  1.0
  Ir  Ir2  1  0.57  0.0  0.46  1.0

data_BaReIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaReIr2
_chemical_formula_sum   'Ba2 Re2 Ir4'
_cell_volume   154.21
_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  0.0  0.0  0.0  1.0
  Re  Re1  2  0.07  0.5  0.0  1.0
  Ir  Ir2  4  0.29  0.29  0.46  1.0

Ba Re Ir Ir
BaReIr2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 4-coordinate geometry to eight equivalent Ir(1) atoms. There are a spread of Ba(1)-Ir(1) bond distances ranging from 2.58-3.33 Å. Re(1) is bonded in a 4-coordinate geometry to eight equivalent Ir(1) atoms. There are a spread of Re(1)-Ir(1) bond distances ranging from 2.58-3.33 Å. Ir(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), four equivalent Re(1), and two equivalent Ir(1) atoms. Both Ir(1)-Ir(1) bond lengths are 2.92 Å.