data_CaAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   131.87
_cell_angle_beta   131.87
_cell_angle_gamma   70.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Tl
_chemical_formula_sum   'Ca1 Al2 Tl1'
_cell_volume   93.93
_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
  Ca  Ca2  1  0.0  0.0  0.55  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.27  0.0  0.28  1.0
  Tl  Tl3  1  0.0  0.27  0.28  1.0

data_CaAl2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   5.57
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Tl
_chemical_formula_sum   'Ca1 Al2 Tl1'
_cell_volume   93.93
_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
  Ca  Ca0  1  0.45  0.0  0.45  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.72  0.0  1.0  1.0
  Tl  Tl3  1  1.0  0.27  1.0  1.0

Ca Al Al Tl
CaTlAl2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to two equivalent Tl(1), one Al(1), and two equivalent Al(2) atoms. There is one shorter (2.78 Å) and one longer (3.24 Å) Ca(1)-Tl(1) bond length. The Ca(1)-Al(1) bond length is 2.50 Å. There is one shorter (2.78 Å) and one longer (3.24 Å) Ca(1)-Al(2) bond length. Tl(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Al(1) atom. The Tl(1)-Al(1) bond length is 1.24 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Tl(1), and one Al(2) atom. The Al(1)-Al(2) bond length is 1.24 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one Al(1) atom.