data_TaAl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.78
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   93.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Cl
_chemical_formula_sum   'Ta1 Al2 Cl1'
_cell_volume   70.6
_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  0.89  0.39  0.04  1.0
  Al  Al0  1  0.41  0.0  0.77  1.0
  Al  Al1  1  0.46  0.39  0.48  1.0
  Cl  Cl2  1  0.79  0.0  0.3  1.0

data_TaAl2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.78
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   93.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Cl
_chemical_formula_sum   'Ta1 Al2 Cl1'
_cell_volume   70.6
_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  0.89  0.39  0.04  1.0
  Al  Al1  1  0.41  0.0  0.77  1.0
  Al  Al2  1  0.46  0.39  0.48  1.0
  Cl  Cl3  1  0.79  0.0  0.3  1.0

Ta Al Al Cl
TaAl2Cl crystallizes in the triclinic P1 space group. Ta(1) is bonded in a distorted single-bond geometry to two equivalent Al(1) and two equivalent Cl(1) atoms. There is one shorter (2.66 Å) and one longer (2.82 Å) Ta(1)-Al(1) bond length. There is one shorter (2.34 Å) and one longer (3.22 Å) Ta(1)-Cl(1) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 6-coordinate geometry to two equivalent Ta(1), one Al(2), and three equivalent Cl(1) atoms. The Al(1)-Al(2) bond length is 2.38 Å. There are a spread of Al(1)-Cl(1) bond distances ranging from 2.66-2.88 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Al(1) and two equivalent Cl(1) atoms. There is one shorter (2.33 Å) and one longer (2.82 Å) Al(2)-Cl(1) bond length. Cl(1) is bonded in a 7-coordinate geometry to two equivalent Ta(1), two equivalent Al(2), and three equivalent Al(1) atoms.