data_TaBeB2
_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   22.58
_cell_angle_beta   22.58
_cell_angle_gamma   22.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeB2
_chemical_formula_sum   'Ta1 Be1 B2'
_cell_volume   43.93
_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
  Ta  Ta3  1  0.0  0.0  0.2  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.11  1.0
  B  B1  1  0.0  0.0  0.28  1.0

data_TaBeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   2.73
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   103.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBeB2
_chemical_formula_sum   'Ta2 Be2 B4'
_cell_volume   87.86
_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
  Ta  Ta0  2  -0.0  0.0  0.8  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  B  B2  2  -0.0  0.0  0.89  1.0
  B  B3  2  0.0  0.0  0.72  1.0

Ta Be B B
BeTaB2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BeTaB2 clusters. Be(1) is bonded in a single-bond geometry to one B(1) atom. The Be(1)-B(1) bond length is 0.74 Å. Ta(1) is bonded in a linear geometry to one B(1) and one B(2) atom. The Ta(1)-B(1) bond length is 0.62 Å. The Ta(1)-B(2) bond length is 0.62 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a linear geometry to one Be(1) and one Ta(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Ta(1) atom.