data_NbAlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.35
_cell_length_c   3.08
_cell_angle_alpha   85.08
_cell_angle_beta   74.17
_cell_angle_gamma   20.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCl
_chemical_formula_sum   'Nb1 Al1 Cl1'
_cell_volume   65.69
_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  0.48  0.69  0.35  1.0
  Al  Al0  1  0.48  0.69  0.93  1.0
  Cl  Cl1  1  0.48  0.69  0.58  1.0

data_NbAlCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.97
_cell_length_b   16.43
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   118.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAlCl
_chemical_formula_sum   'Nb2 Al2 Cl2'
_cell_volume   131.37
_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  0.35  0.0  0.84  1.0
  Al  Al1  2  0.43  0.5  0.42  1.0
  Cl  Cl2  2  0.08  0.5  0.07  1.0

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