data_BaSr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   122.0
_cell_angle_beta   122.0
_cell_angle_gamma   86.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ir
_chemical_formula_sum   'Ba1 Sr2 Ir1'
_cell_volume   129.21
_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  0.18  1.0
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.78  0.0  0.09  1.0
  Ir  Ir1  1  0.0  0.78  0.09  1.0

data_BaSr2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.74
_cell_angle_alpha   119.0
_cell_angle_beta   119.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Ir
_chemical_formula_sum   'Ba1 Sr2 Ir1'
_cell_volume   129.21
_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  0.82  0.0  0.82  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.91  0.0  0.69  1.0
  Ir  Ir3  1  0.69  0.78  0.69  1.0

Ba Sr Sr Ir
Ba Sr Sr Ir 0 2 - o o 0 3 o - o 0 1 o o o 
BaSr2Ir is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaSr2Ir cluster. Ba(1) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one Ir(1) atom. The Ba(1)-Sr(1) bond length is 1.01 Å. The Ba(1)-Sr(2) bond length is 1.08 Å. The Ba(1)-Ir(1) bond length is 1.08 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ir(1) atom. The Sr(1)-Ir(1) bond length is 1.58 Å. In the second Sr site, Sr(2) is bonded in a distorted single-bond geometry to one Ba(1) atom. Ir(1) is bonded in a single-bond geometry to one Ba(1) and one Sr(1) atom.