data_NbAlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCl2
_chemical_formula_sum   'Nb1 Al1 Cl2'
_cell_volume   82.47
_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  0.0  0.0  0.43  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.52  0.52  0.88  1.0
  Cl  Cl2  1  0.52  0.52  0.99  1.0

data_NbAlCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAlCl2
_chemical_formula_sum   'Nb2 Al2 Cl4'
_cell_volume   164.95
_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  0.0  0.0  0.43  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.02  0.5  0.88  1.0
  Cl  Cl3  2  0.02  0.5  0.99  1.0

Nb Al Cl Cl
Nb Al Cl Cl 0 0 + o o 0 0 o + o 1 3 - - - 1 3 - o - 1 3 o - - 1 3 o o - 1 2 - - - 1 2 - o - 1 2 o - - 1 2 o o - 2 3 o o o 