data_BaSrBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrBe2
_chemical_formula_sum   'Ba1 Sr1 Be2'
_cell_volume   99.8
_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  0.84  0.84  0.84  1.0
  Sr  Sr3  1  0.68  0.68  0.68  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.52  0.52  0.52  1.0

data_BaSrBe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSrBe2
_chemical_formula_sum   'Ba3 Sr3 Be6'
_cell_volume   299.4
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.16  1.0
  Sr  Sr1  3  0.0  0.0  0.32  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Be  Be3  3  0.0  0.0  0.48  1.0

Ba Sr Be Be
BaSrBe2 crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Sr(1), one Be(1), and three equivalent Be(2) atoms to form distorted BaSrBe4 trigonal bipyramids that share corners with six equivalent Ba(1)SrBe4 trigonal bipyramids,  a cornercorner with one Be(2)Ba3Sr trigonal pyramid, and edges with three equivalent Sr(1)BaBe4 trigonal bipyramids. The Ba(1)-Sr(1) bond length is 2.03 Å. The Ba(1)-Be(1) bond length is 2.03 Å. All Ba(1)-Be(2) bond lengths are 3.01 Å. Sr(1) is bonded to one Ba(1), one Be(2), and three equivalent Be(1) atoms to form distorted SrBaBe4 trigonal bipyramids that share corners with six equivalent Sr(1)BaBe4 trigonal bipyramids, corners with three equivalent Be(2)Ba3Sr trigonal pyramids, and edges with three equivalent Ba(1)SrBe4 trigonal bipyramids. The Sr(1)-Be(2) bond length is 2.03 Å. All Sr(1)-Be(1) bond lengths are 3.01 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Sr(1) atoms. In the second Be site, Be(2) is bonded to three equivalent Ba(1) and one Sr(1) atom to form distorted BeBa3Sr trigonal pyramids that share  a cornercorner with one Ba(1)SrBe4 trigonal bipyramid, corners with three equivalent Sr(1)BaBe4 trigonal bipyramids, and corners with six equivalent Be(2)Ba3Sr trigonal pyramids.