data_Ba2SrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SrIr
_chemical_formula_sum   'Ba2 Sr1 Ir1'
_cell_volume   165.23
_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  0.93  0.93  0.96  1.0
  Ba  Ba1  1  0.0  0.0  0.83  1.0
  Sr  Sr3  1  0.0  0.0  0.26  1.0
  Ir  Ir2  1  0.93  0.93  0.59  1.0

data_Ba2SrIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SrIr
_chemical_formula_sum   'Ba4 Sr2 Ir2'
_cell_volume   330.47
_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  0.83  1.0
  Ba  Ba1  2  0.43  0.5  0.96  1.0
  Sr  Sr2  2  0.0  0.0  0.26  1.0
  Ir  Ir3  2  0.43  0.5  0.59  1.0

Ba Ba Sr Ir
Ba Ba Sr Ir 0 1 + + o 0 2 + + + 1 3 - - o 2 3 - - o 2 2 + o o 2 2 o + o 
Ba2SrIr crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Sr(1) atom. The Ba(1)-Ba(2) bond length is 1.55 Å. The Ba(1)-Sr(1) bond length is 3.28 Å. In the second Ba site, Ba(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Ir(1) atom. The Ba(2)-Ir(1) bond length is 2.66 Å. Sr(1) is bonded in a 6-coordinate geometry to one Ba(1), four equivalent Sr(1), and one Ir(1) atom. All Sr(1)-Sr(1) bond lengths are 3.87 Å. The Sr(1)-Ir(1) bond length is 3.68 Å. Ir(1) is bonded in a distorted linear geometry to one Ba(2) and one Sr(1) atom.