data_[Al4N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [7.0314]
_cell_length_b [19.8411]
_cell_length_c [6.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Al2NCl3]
_chemical_formula_sum '[Al4 N2 Cl6]'
_cell_volume [962.2764]
_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  4  0.0000  0.4516  0.7989  1
  N  N1  2  0.0000  0.5000  0.0000  1
  Cl  Cl2  4  0.2500  0.3780  0.7500  1
  Cl  Cl3  2  0.0000  0.5000  0.5000  1
]