data_Ba2Sr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.63
_cell_length_b   11.63
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Sr
_chemical_formula_sum   'Ba4 Sr2'
_cell_volume   365.25
_cell_formula_units_Z   2
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  0.2  0.69  0.45  1.0
  Ba  Ba1  1  0.2  0.25  0.45  1.0
  Ba  Ba2  1  0.2  0.31  0.82  1.0
  Ba  Ba3  1  0.2  0.75  0.82  1.0
  Sr  Sr4  1  0.2  0.88  0.45  1.0
  Sr  Sr5  1  0.2  0.12  0.82  1.0

data_Ba2Sr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.4
_cell_length_b   7.26
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   100.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2Sr
_chemical_formula_sum   'Ba4 Sr2'
_cell_volume   365.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.25  0.18  0.75  1.0
  Ba  Ba1  2  0.31  0.82  0.81  1.0
  Sr  Sr2  2  0.12  0.82  0.62  1.0

Ba Ba Ba Ba Sr Sr
Ba Ba Ba Ba Sr Sr 0 4 o o o 0 3 o o o 1 2 o o o 1 5 o o o 2 5 o o o 3 4 o o o 
Ba2Sr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ba2Sr clusters. 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 2.74 Å. The Ba(1)-Sr(1) bond length is 2.20 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Sr(1) atom. The Ba(2)-Sr(1) bond length is 3.12 Å. Sr(1) is bonded in a distorted single-bond geometry to one Ba(1) and one Ba(2) atom.