data_Al(NCl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   7.1
_cell_length_c   9.35
_cell_angle_alpha   86.2
_cell_angle_beta   82.83
_cell_angle_gamma   88.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(NCl)3
_chemical_formula_sum   'Al2 N6 Cl6'
_cell_volume   308.83
_cell_formula_units_Z   2
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
  Al  Al0  1  0.68  0.84  0.63  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  N  N2  1  0.47  0.48  0.12  1.0
  N  N3  1  0.59  0.2  0.14  1.0
  N  N4  1  0.01  0.18  0.32  1.0
  N  N5  1  0.06  0.51  0.93  1.0
  N  N6  1  0.07  0.89  0.54  1.0
  N  N7  1  1.0  0.79  0.72  1.0
  Cl  Cl8  1  0.56  0.47  0.08  1.0
  Cl  Cl9  1  0.51  0.22  0.18  1.0
  Cl  Cl10  1  0.89  0.28  0.45  1.0
  Cl  Cl11  1  0.18  0.4  0.8  1.0
  Cl  Cl12  1  0.3  0.54  0.2  1.0
  Cl  Cl13  1  0.77  0.14  0.06  1.0

data_Al(NCl)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   7.1
_cell_length_c   9.35
_cell_angle_alpha   86.2
_cell_angle_beta   82.83
_cell_angle_gamma   88.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al(NCl)3
_chemical_formula_sum   'Al2 N6 Cl6'
_cell_volume   308.83
_cell_formula_units_Z   2
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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.68  0.84  0.63  1.0
  N  N2  1  0.01  0.18  0.32  1.0
  N  N3  1  0.06  0.51  0.93  1.0
  N  N4  1  0.07  0.89  0.54  1.0
  N  N5  1  0.47  0.48  0.12  1.0
  N  N6  1  0.59  0.2  0.14  1.0
  N  N7  1  1.0  0.79  0.72  1.0
  Cl  Cl8  1  0.18  0.4  0.8  1.0
  Cl  Cl9  1  0.3  0.54  0.2  1.0
  Cl  Cl10  1  0.51  0.22  0.18  1.0
  Cl  Cl11  1  0.56  0.47  0.08  1.0
  Cl  Cl12  1  0.77  0.14  0.06  1.0
  Cl  Cl13  1  0.89  0.28  0.45  1.0

Al Al N N N N N N Cl Cl Cl Cl Cl Cl