data_Mg2ScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScBe
_chemical_formula_sum   'Mg2 Sc1 Be1'
_cell_volume   73.79
_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
  Mg  Mg1  1  0.99  0.99  0.99  1.0
  Mg  Mg2  1  0.33  0.33  0.33  1.0
  Sc  Sc3  1  0.66  0.66  0.66  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Mg2ScBe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2ScBe
_chemical_formula_sum   'Mg6 Sc3 Be3'
_cell_volume   221.36
_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
  Mg  Mg0  3  0.0  0.0  0.01  1.0
  Mg  Mg1  3  0.0  0.0  0.67  1.0
  Sc  Sc2  3  0.0  0.0  0.34  1.0
  Be  Be3  3  0.0  0.0  0.0  1.0

Mg Mg Sc Be
Mg Mg Sc Be 0 3 + + + 0 1 + + o 0 1 + o + 0 1 o + + 0 2 + o o 0 2 o + o 0 2 o o + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o + + 2 3 + o + 2 3 + + o 
Mg2BeSc crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Sc(1) atoms. The Mg(1)-Be(1) bond length is 0.07 Å. There are three shorter (2.72 Å) and one longer (3.79 Å) Mg(1)-Sc(1) bond length. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to three equivalent Be(1) and four equivalent Sc(1) atoms. All Mg(2)-Be(1) bond lengths are 2.72 Å. There are three shorter (2.72 Å) and one longer (3.87 Å) Mg(2)-Sc(1) bond length. Be(1) is bonded in a single-bond geometry to one Mg(1), three equivalent Mg(2), and three equivalent Sc(1) atoms. All Be(1)-Sc(1) bond lengths are 2.72 Å. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and three equivalent Be(1) atoms.