data_ScBe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   20.59
_cell_angle_beta   20.59
_cell_angle_gamma   20.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBe2Ni
_chemical_formula_sum   'Sc1 Be2 Ni1'
_cell_volume   51.8
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.0  0.0  0.58  1.0
  Be  Be1  1  0.0  0.0  0.38  1.0
  Ni  Ni2  1  0.0  0.0  0.48  1.0

data_ScBe2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.8
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   101.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBe2Ni
_chemical_formula_sum   'Sc2 Be4 Ni2'
_cell_volume   103.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  -0.0  0.0  0.42  1.0
  Be  Be2  2  0.0  0.0  0.62  1.0
  Ni  Ni3  2  0.0  0.0  0.52  1.0

Sc Be Be Ni
Sc Be Be Ni 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o - 0 2 o o o 1 3 o o o 2 3 o o o 
Be2ScNi crystallizes in the monoclinic Cm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Sc(1) and one Ni(1) atom. The Be(1)-Sc(1) bond length is 3.29 Å. The Be(1)-Ni(1) bond length is 0.77 Å. In the second Be site, Be(2) is bonded in a single-bond geometry to one Sc(1) and one Ni(1) atom. The Be(2)-Sc(1) bond length is 2.99 Å. The Be(2)-Ni(1) bond length is 0.77 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one Be(1); one Be(2); and six Sc(1,1) atoms to form a mixture of edge and corner-sharing ScSc6Be2 hexagonal bipyramids. All Sc(1)-Sc(1,1) bond lengths are 2.80 Å. In the second Sc site, Sc(1) is bonded to one Be(1); one Be(2); and six Sc(1,1) atoms to form a mixture of edge and corner-sharing ScSc6Be2 hexagonal bipyramids. The Sc(1)-Be(1) bond length is 3.29 Å. The Sc(1)-Be(2) bond length is 2.99 Å. Both Sc(1)-Sc(1) bond lengths are 2.80 Å. Ni(1) is bonded in a linear geometry to one Be(1) and one Be(2) atom.