data_ScTaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   145.54
_cell_angle_beta   145.54
_cell_angle_gamma   49.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaB
_chemical_formula_sum   'Sc1 Ta1 B1'
_cell_volume   50.03
_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  Sc1  1  0.0  0.0  0.65  1.0
  Ta  Ta2  1  0.0  0.0  0.82  1.0
  B  B0  1  0.0  0.0  0.13  1.0

data_ScTaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   114.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTaB
_chemical_formula_sum   'Sc2 Ta2 B2'
_cell_volume   100.06
_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  0.35  1.0
  Ta  Ta1  2  0.0  0.0  0.18  1.0
  B  B2  2  0.0  0.0  0.87  1.0

Sc Ta B
Sc Ta B 0 1 o o o 1 2 o o + 
ScTaB crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScTaB clusters. Sc(1) is bonded in a distorted single-bond geometry to one Ta(1) atom. The Sc(1)-Ta(1) bond length is 0.89 Å. Ta(1) is bonded in a linear geometry to one Sc(1) and one B(1) atom. The Ta(1)-B(1) bond length is 1.69 Å. B(1) is bonded in a distorted single-bond geometry to one Ta(1) atom.