data_Ba2SrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   4.86
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SrSe
_chemical_formula_sum   'Ba2 Sr1 Se1'
_cell_volume   196.49
_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  0.41  0.43  0.61  1.0
  Ba  Ba1  1  0.71  0.43  0.12  1.0
  Sr  Sr3  1  0.94  0.0  0.87  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Ba2SrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   5.23
_cell_length_c   8.01
_cell_angle_alpha   105.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SrSe
_chemical_formula_sum   'Ba2 Sr1 Se1'
_cell_volume   196.49
_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  0.57  0.29  0.88  1.0
  Ba  Ba1  1  0.57  0.59  0.39  1.0
  Sr  Sr2  1  0.0  0.06  0.13  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ba Ba Sr Se
Ba2SrSe crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and four equivalent Sr(1) atoms. Both Ba(1)-Ba(1) bond lengths are 4.86 Å. There are a spread of Ba(1)-Ba(2) bond distances ranging from 3.92-4.68 Å. There are a spread of Ba(1)-Sr(1) bond distances ranging from 3.64-4.49 Å. In the second Ba site, Ba(2) is bonded in a water-like geometry to three equivalent Ba(1) and two equivalent Se(1) atoms. There is one shorter (2.86 Å) and one longer (3.40 Å) Ba(2)-Se(1) bond length. Sr(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Se(1) atom. The Sr(1)-Se(1) bond length is 1.04 Å. Se(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Sr(1) atom.