data_SrScBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScBe2
_chemical_formula_sum   'Sr1 Sc1 Be2'
_cell_volume   82.76
_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
  Sr  Sr3  1  0.46  0.46  0.46  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.19  0.19  0.19  1.0
  Be  Be1  1  0.73  0.73  0.73  1.0

data_SrScBe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrScBe2
_chemical_formula_sum   'Sr3 Sc3 Be6'
_cell_volume   248.27
_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
  Sr  Sr0  3  0.0  0.0  0.54  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Be  Be2  3  0.0  0.0  0.27  1.0
  Be  Be3  3  0.0  0.0  0.81  1.0

Sr Sc Be Be
Sr Sc Be Be 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 1 3 - - - 2 3 o - - 2 3 - o - 2 3 - - o 
SrBe2Sc is Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 11-coordinate geometry to four equivalent Be(1), four equivalent Be(2), and three equivalent Sc(1) atoms. There are three shorter (2.92 Å) and one longer (3.24 Å) Sr(1)-Be(1) bond length. There are three shorter (2.92 Å) and one longer (3.24 Å) Sr(1)-Be(2) bond length. All Sr(1)-Sc(1) bond lengths are 3.20 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Sc(1) atoms. There is one shorter (2.25 Å) and three longer (3.32 Å) Be(1)-Sc(1) bond lengths. In the second Be site, Be(2) is bonded in a distorted body-centered cubic geometry to four equivalent Sr(1) and four equivalent Sc(1) atoms. There are three shorter (2.92 Å) and one longer (3.24 Å) Be(2)-Sc(1) bond length. Sc(1) is bonded in a distorted single-bond geometry to three equivalent Sr(1), four equivalent Be(1), and four equivalent Be(2) atoms.