data_[Ba16Au4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5565]
_cell_length_b [6.2978]
_cell_length_c [9.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4AuN]
_chemical_formula_sum '[Ba16 Au4 N4]'
_cell_volume [1091.1593]
_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  4  0.0558  0.0000  0.3805  1
  Ba  Ba1  4  0.1048  0.5000  0.6899  1
  Ba  Ba2  4  0.1339  0.0000  0.9608  1
  Ba  Ba3  4  0.2479  0.5000  0.3162  1
  Au  Au4  4  0.2234  0.0000  0.3233  1
  N  N5  4  0.0979  0.0000  0.6798  1
]