data_NbAlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCl
_chemical_formula_sum   'Nb1 Al1 Cl1'
_cell_volume   68.52
_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  Nb2  1  0.87  0.87  0.87  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.62  0.62  0.62  1.0

data_NbAlCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbAlCl
_chemical_formula_sum   'Nb3 Al3 Cl3'
_cell_volume   205.56
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.13  1.0
  Al  Al1  3  0.0  0.0  -0.0  1.0
  Cl  Cl2  3  0.0  0.0  0.38  1.0

Nb Al Cl
Nb Al Cl 0 1 + + + 0 2 o + o 0 2 + o o 0 2 o o + 0 2 o o o 1 2 o - - 1 2 - o - 1 2 - - o 
NbAlCl crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 5-coordinate geometry to one Al(1) and four equivalent Cl(1) atoms. The Nb(1)-Al(1) bond length is 1.44 Å. There is one shorter (2.79 Å) and three longer (2.82 Å) Nb(1)-Cl(1) bond lengths. Al(1) is bonded to one Nb(1) and three equivalent Cl(1) atoms to form distorted AlNbCl3 trigonal pyramids that share corners with four equivalent Cl(1)Nb4Al3 hexagonal pyramids and corners with six equivalent Al(1)NbCl3 trigonal pyramids. All Al(1)-Cl(1) bond lengths are 2.70 Å. Cl(1) is bonded to four equivalent Nb(1) and three equivalent Al(1) atoms to form distorted ClNb4Al3 hexagonal pyramids that share corners with six equivalent Cl(1)Nb4Al3 hexagonal pyramids, corners with four equivalent Al(1)NbCl3 trigonal pyramids, and edges with six equivalent Cl(1)Nb4Al3 hexagonal pyramids.