data_[Ba8Au4N2]
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 [P2_1/m]
_cell_length_a [7.9362]
_cell_length_b [7.9959]
_cell_length_c [9.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba4Au2N]
_chemical_formula_sum '[Ba8 Au4 N2]'
_cell_volume [551.4374]
_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  0.4716  0.5123  0.2481  1.0
  Ba  Ba1  2  0.0648  0.7500  0.3706  1.0
  Ba  Ba2  2  0.0746  0.7500  0.9155  1.0
  Au  Au3  2  0.2639  0.2500  0.4419  1.0
  Au  Au4  2  0.2831  0.2500  0.9454  1.0
  N  N5  2  0.2563  0.7500  0.1918  1.0
]