data_[Ba20Ag8N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.7331]
_cell_length_b [14.4926]
_cell_length_c [16.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba5Ag2N]
_chemical_formula_sum '[Ba20 Ag8 N4]'
_cell_volume [1343.1628]
_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
[
  Ba  Ba0  16  0.0000  0.1314  0.1231  1.0
  Ba  Ba1  4  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  8  0.0000  0.0000  0.2929  1.0
  N  N3  4  0.0000  0.0000  0.0000  1.0
]