data_[Ba10Au4N4]
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 [17.5201]
_cell_length_b [4.7524]
_cell_length_c [7.8133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5(AuN)2]
_chemical_formula_sum '[Ba10 Au4 N4]'
_cell_volume [647.7330]
_cell_formula_units_Z [2]
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  0.1214  0.0000  0.6016  1.0
  Ba  Ba1  4  0.1802  0.5000  0.0792  1.0
  Ba  Ba2  2  0.0000  0.0000  0.0000  1.0
  Au  Au3  4  0.0208  0.5000  0.3266  1.0
  N  N4  4  0.1595  0.0000  0.9153  1.0
]