data_[Ba18Pd3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.6061]
_cell_length_b [7.6061]
_cell_length_c [21.7433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba6PdN]
_chemical_formula_sum '[Ba18 Pd3 N3]'
_cell_volume [1089.3761]
_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  0.0091  0.3063  0.0777  1.0
  Pd  Pd1  3  -0.0000  0.0000  0.5000  1.0
  N  N2  3  0.0000  0.0000  0.0000  1.0
]