data_ScTaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaB2
_chemical_formula_sum   'Sc1 Ta1 B2'
_cell_volume   49.3
_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  0.0  1.0
  Ta  Ta3  1  0.76  0.0  0.0  1.0
  B  B0  1  0.38  0.36  0.36  1.0
  B  B1  1  0.38  0.64  0.36  1.0

data_ScTaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   99.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaB2
_chemical_formula_sum   'Sc1 Ta1 B2'
_cell_volume   49.3
_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  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  -0.0  0.76  0.0  1.0
  B  B2  1  0.36  0.38  0.36  1.0
  B  B3  1  0.36  0.38  0.64  1.0

Sc Ta B B
Sc Ta B B 0 1 - o o 2 3 o o o 
ScTaB2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 1-coordinate geometry to one Ta(1), two equivalent B(1), and two equivalent B(2) atoms. The Sc(1)-Ta(1) bond length is 1.02 Å. There is one shorter (2.27 Å) and one longer (2.69 Å) Sc(1)-B(1) bond length. There is one shorter (2.62 Å) and one longer (2.99 Å) Sc(1)-B(2) bond length. Ta(1) is bonded in a 1-coordinate geometry to one Sc(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (2.62 Å) and one longer (2.99 Å) Ta(1)-B(1) bond length. There is one shorter (2.27 Å) and one longer (2.69 Å) Ta(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Sc(1), two equivalent Ta(1), and one B(2) atom. The B(1)-B(2) bond length is 1.19 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Sc(1), two equivalent Ta(1), and one B(1) atom.