data_CaTaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.25
_cell_angle_alpha   105.52
_cell_angle_beta   105.52
_cell_angle_gamma   29.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaAl2
_chemical_formula_sum   'Ca1 Ta1 Al2'
_cell_volume   78.36
_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
  Ca  Ca2  1  0.8  0.0  0.81  1.0
  Ta  Ta3  1  0.57  0.0  0.91  1.0
  Al  Al0  1  0.46  0.0  0.23  1.0
  Al  Al1  1  0.96  0.0  0.61  1.0

data_CaTaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.25
_cell_length_c   5.58
_cell_angle_alpha   105.52
_cell_angle_beta   104.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaAl2
_chemical_formula_sum   'Ca1 Ta1 Al2'
_cell_volume   78.36
_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
  Ca  Ca0  1  0.0  0.81  0.8  1.0
  Ta  Ta1  1  0.0  0.91  0.57  1.0
  Al  Al2  1  0.0  0.23  0.46  1.0
  Al  Al3  1  0.0  0.61  0.96  1.0

Ca Ta Al Al
CaTaAl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaTaAl2 cluster. Ca(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one Al(2) atom. The Ca(1)-Ta(1) bond length is 1.51 Å. The Ca(1)-Al(2) bond length is 1.55 Å. Ta(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Al(1) atom. The Ta(1)-Al(1) bond length is 1.94 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Ta(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Ca(1) atom.