data_Sc2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   29.05
_cell_angle_beta   29.05
_cell_angle_gamma   29.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GeB
_chemical_formula_sum   'Sc2 Ge1 B1'
_cell_volume   71.06
_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  Sc2  1  0.0  0.0  0.6  1.0
  Sc  Sc3  1  0.0  0.0  0.66  1.0
  Ge  Ge1  1  0.0  0.0  0.33  1.0
  B  B0  1  0.0  0.0  0.55  1.0

data_Sc2GeB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   3.5
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2GeB
_chemical_formula_sum   'Sc4 Ge2 B2'
_cell_volume   142.13
_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  0.34  1.0
  Sc  Sc1  2  0.0  0.0  0.4  1.0
  Ge  Ge2  2  0.0  0.0  0.67  1.0
  B  B3  2  0.0  0.0  0.45  1.0

Sc Sc Ge B
Sc2BGe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc2BGe clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted linear geometry to one Sc(2) and one B(1) atom. The Sc(1)-Sc(2) bond length is 0.40 Å. The Sc(1)-B(1) bond length is 0.36 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Sc(1) atom. B(1) is bonded in a single-bond geometry to one Sc(1) and one Ge(1) atom. The B(1)-Ge(1) bond length is 1.54 Å. Ge(1) is bonded in a single-bond geometry to one B(1) atom.