data_SrScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScBe
_chemical_formula_sum   'Sr1 Sc1 Be1'
_cell_volume   80.5
_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  Sr2  1  0.43  0.43  0.43  1.0
  Sc  Sc1  1  0.71  0.71  0.71  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_SrScBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrScBe
_chemical_formula_sum   'Sr3 Sc3 Be3'
_cell_volume   241.49
_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  0.57  1.0
  Sc  Sc1  3  0.0  0.0  0.29  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0

Sr Sc Be
Sr Sc Be 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 1 o o o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 
SrBeSc is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to three equivalent Be(1) and four equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing SrSc4Be3 hexagonal pyramids. All Sr(1)-Be(1) bond lengths are 3.01 Å. There are three shorter (2.85 Å) and one longer (3.40 Å) Sr(1)-Sc(1) bond length. Be(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Sc(1) atoms. All Be(1)-Sc(1) bond lengths are 2.85 Å. Sc(1) is bonded in a 7-coordinate geometry to four equivalent Sr(1) and three equivalent Be(1) atoms.