data_Ta2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.04
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   95.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlB
_chemical_formula_sum   'Ta2 Al1 B1'
_cell_volume   59.29
_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  Ta2  1  0.01  0.52  0.38  1.0
  Ta  Ta3  1  0.07  0.52  0.59  1.0
  Al  Al0  1  0.64  0.0  0.48  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Ta2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.04
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   95.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlB
_chemical_formula_sum   'Ta2 Al1 B1'
_cell_volume   59.29
_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  Ta0  1  0.01  0.52  0.38  1.0
  Ta  Ta1  1  0.07  0.52  0.59  1.0
  Al  Al2  1  0.64  0.0  0.48  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ta Ta Al B
Ta2AlB crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one Ta(2), four equivalent Al(1), and two equivalent B(1) atoms. The Ta(1)-Ta(2) bond length is 1.46 Å. There are a spread of Ta(1)-Al(1) bond distances ranging from 1.98-2.42 Å. There is one shorter (3.02 Å) and one longer (3.08 Å) Ta(1)-B(1) bond length. In the second Ta site, Ta(2) is bonded in a 1-coordinate geometry to one Ta(1), four equivalent Al(1), and two equivalent B(1) atoms. There are a spread of Ta(2)-Al(1) bond distances ranging from 1.98-2.42 Å. There is one shorter (3.25 Å) and one longer (3.31 Å) Ta(2)-B(1) bond length. Al(1) is bonded to four equivalent Ta(1) and four equivalent Ta(2) atoms to form a mixture of distorted edge and face-sharing AlTa8 hexagonal bipyramids. B(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms.