data_[Ba20Pd4Au8N4]
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
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6635]
_cell_length_b [19.2245]
_cell_length_c [14.2407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5PdAu2N]
_chemical_formula_sum '[Ba20 Pd4 Au8 N4]'
_cell_volume [1276.7230]
_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  0.0000  0.0413  0.0282  1.0
  Ba  Ba1  4  0.0000  0.2764  0.6781  1.0
  Ba  Ba2  4  0.0000  0.3366  0.3835  1.0
  Ba  Ba3  4  0.0000  0.3741  0.9980  1.0
  Ba  Ba4  4  0.0000  0.4870  0.7742  1.0
  Pd  Pd5  4  0.0000  0.2073  0.0249  1.0
  Au  Au6  4  0.0000  0.1023  0.6825  1.0
  Au  Au7  4  0.0000  0.1424  0.3148  1.0
  N  N8  4  0.0000  0.4752  0.4396  1.0
]