data_[Ba12Au4S2N2]
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
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7486]
_cell_length_b [8.4083]
_cell_length_c [13.6051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Au2SN]
_chemical_formula_sum '[Ba12 Au4 S2 N2]'
_cell_volume [735.0025]
_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  0.1217  0.5352  0.2343  1.0
  Ba  Ba1  4  0.2305  0.2075  0.0590  1.0
  Ba  Ba2  4  0.3509  0.6779  0.0543  1.0
  Au  Au3  4  0.2913  0.5888  0.7516  1.0
  S  S4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]