data_BaSr2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2In
_chemical_formula_sum   'Ba1 Sr2 In1'
_cell_volume   175.51
_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  0.5  1.0
  Sr  Sr2  1  0.78  0.0  0.12  1.0
  Sr  Sr3  1  0.78  0.0  0.88  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_BaSr2In
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   4.0
_cell_length_b   11.0
_cell_length_c   4.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   BaSr2In
_chemical_formula_sum   'Ba1 Sr2 In1'
_cell_volume   175.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Sr  Sr1  2  0.0  0.38  0.78  1.0
  In  In2  1  0.0  0.5  0.0  1.0

Ba Sr Sr In
Ba Sr Sr In 0 1 - o o 0 0 o + o 0 0 + o o 0 2 - o o 1 3 + o o 2 3 + o + 
BaSr2In crystallizes in the monoclinic Pm space group. Ba(1) is bonded to four equivalent Ba(1), one Sr(1), and one Sr(2) atom to form a mixture of edge and corner-sharing BaBa4Sr2 octahedra. The corner-sharing octahedra are not tilted. All Ba(1)-Ba(1) bond lengths are 4.00 Å. The Ba(1)-Sr(1) bond length is 4.28 Å. The Ba(1)-Sr(2) bond length is 4.28 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a single-bond geometry to one Ba(1) and one In(1) atom. The Sr(1)-In(1) bond length is 1.56 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Ba(1) and one In(1) atom. The Sr(2)-In(1) bond length is 1.58 Å. In(1) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one Sr(2) atom.