data_[K4Al4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.4465]
_cell_length_b [9.7465]
_cell_length_c [9.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KAlN4]
_chemical_formula_sum '[K4 Al4 N16]'
_cell_volume [514.5141]
_cell_formula_units_Z [4]
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
[
  K  K0  4  0.0000  0.2198  0.2500  1
  Al  Al1  4  0.0450  0.5000  0.5000  1
  N  N2  8  0.1566  0.3401  0.9762  1
  N  N3  8  0.2458  0.4792  0.3385  1
]