data_HfSc2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Be
_chemical_formula_sum   'Hf1 Sc2 Be1'
_cell_volume   78.69
_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
  Hf  Hf1  1  0.0  0.0  0.94  1.0
  Sc  Sc2  1  0.58  0.58  0.24  1.0
  Sc  Sc3  1  0.58  0.58  0.64  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_HfSc2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2Be
_chemical_formula_sum   'Hf2 Sc4 Be2'
_cell_volume   157.38
_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
  Hf  Hf0  2  0.0  0.0  0.94  1.0
  Sc  Sc1  2  0.08  0.5  0.24  1.0
  Sc  Sc2  2  0.08  0.5  0.64  1.0
  Be  Be3  2  0.0  0.0  0.0  1.0

Hf Sc Sc Be
BeSc2Hf crystallizes in the monoclinic Cm space group. Be(1) is bonded in a single-bond geometry to four equivalent Sc(1) and one Hf(1) atom. There are a spread of Be(1)-Sc(1) bond distances ranging from 2.68-3.22 Å. The Be(1)-Hf(1) bond length is 0.46 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 9-coordinate geometry to four equivalent Be(1), one Sc(2), and four equivalent Sc(1) atoms. The Sc(1)-Sc(2) bond length is 3.15 Å. All Sc(1)-Sc(1) bond lengths are 3.16 Å. In the second Sc site, Sc(2) is bonded in a 9-coordinate geometry to one Sc(1), four equivalent Sc(2), and four equivalent Hf(1) atoms. All Sc(2)-Sc(2) bond lengths are 3.16 Å. There are a spread of Sc(2)-Hf(1) bond distances ranging from 3.02-3.51 Å. Hf(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Sc(2) atoms.