data_[Ba16As8N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.9807]
_cell_length_b [10.9807]
_cell_length_c [8.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba8As4N]
_chemical_formula_sum '[Ba16 As8 N2]'
_cell_volume [1031.8581]
_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
[
  Ba  Ba0  8  0.0000  0.2292  0.0000  1
  Ba  Ba1  8  0.0000  0.2543  0.5000  1
  As  As2  8  0.2500  0.2500  0.2500  1
  N  N3  2  0.0000  0.0000  0.0000  1
]