data_NbAl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Cl
_chemical_formula_sum   'Nb1 Al2 Cl1'
_cell_volume   72.62
_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
  Nb  Nb3  1  0.49  0.49  0.0  1.0
  Al  Al0  1  0.49  0.0  0.46  1.0
  Al  Al1  1  0.0  0.49  0.46  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_NbAl2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAl2Cl
_chemical_formula_sum   'Nb2 Al4 Cl2'
_cell_volume   145.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Nb  Nb0  2  0.49  0.0  0.0  1.0
  Al  Al1  4  0.24  0.24  0.46  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Nb Al Al Cl
NbAl2Cl crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 10-coordinate geometry to two equivalent Nb(1) and eight equivalent Al(1) atoms. Both Nb(1)-Nb(1) bond lengths are 2.93 Å. There are a spread of Nb(1)-Al(1) bond distances ranging from 2.79-2.99 Å. Al(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), two equivalent Al(1), and four equivalent Cl(1) atoms. Both Al(1)-Al(1) bond lengths are 2.93 Å. There are a spread of Al(1)-Cl(1) bond distances ranging from 2.79-2.99 Å. Cl(1) is bonded in a 8-coordinate geometry to eight equivalent Al(1) atoms.