data_Ta5Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   19.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Al
_chemical_formula_sum   'Ta5 Al1'
_cell_volume   108.92
_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  Ta1  1  0.0  0.0  0.59  1.0
  Ta  Ta2  1  0.0  0.0  0.33  1.0
  Ta  Ta3  1  0.42  0.0  0.04  1.0
  Ta  Ta4  1  0.42  0.0  0.75  1.0
  Ta  Ta5  1  0.42  0.0  0.51  1.0
  Al  Al0  1  0.0  0.0  0.11  1.0

data_Ta5Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.83
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Al
_chemical_formula_sum   'Ta5 Al1'
_cell_volume   108.92
_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  0.25  0.42  0.25  1.0
  Ta  Ta1  1  0.41  0.0  0.41  1.0
  Ta  Ta2  1  0.49  0.42  0.49  1.0
  Ta  Ta3  1  0.67  0.0  0.67  1.0
  Ta  Ta4  1  0.96  0.42  0.96  1.0
  Al  Al5  1  0.89  0.0  0.89  1.0

Ta Ta Ta Ta Ta Al
Ta5Al crystallizes in the triclinic P1 space group. There are five inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Ta(2), one Ta(5), and two equivalent Ta(4) atoms. The Ta(1)-Ta(2) bond length is 2.12 Å. The Ta(1)-Ta(5) bond length is 2.11 Å. There is one shorter (2.42 Å) and one longer (3.12 Å) Ta(1)-Ta(4) bond length. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Ta(1) and one Al(1) atom. The Ta(2)-Al(1) bond length is 1.77 Å. In the third Ta site, Ta(3) is bonded in a 1-coordinate geometry to one Ta(4) and one Al(1) atom. The Ta(3)-Ta(4) bond length is 2.39 Å. The Ta(3)-Al(1) bond length is 2.09 Å. In the fourth Ta site, Ta(4) is bonded in a 6-coordinate geometry to one Ta(3), one Ta(5), two equivalent Ta(1), and two equivalent Ta(4) atoms. The Ta(4)-Ta(5) bond length is 1.98 Å. Both Ta(4)-Ta(4) bond lengths are 2.79 Å. In the fifth Ta site, Ta(5) is bonded in a 2-coordinate geometry to one Ta(1) and one Ta(4) atom. Al(1) is bonded in a 2-coordinate geometry to one Ta(2) and one Ta(3) atom.