data_[Ba36Au18N3]
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 [R-3]
_cell_length_a [14.3127]
_cell_length_b [14.3127]
_cell_length_c [13.6232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba12Au6N]
_chemical_formula_sum '[Ba36 Au18 N3]'
_cell_volume [2416.8795]
_cell_formula_units_Z [3]
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  18  0.0302  0.8110  0.3957  1.0
  Ba  Ba1  18  0.0438  0.8590  0.8873  1.0
  Au  Au2  18  0.0527  0.7795  0.6471  1.0
  N  N3  3  0.0000  0.0000  0.0000  1.0
]