data_[Ba8S4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1227]
_cell_length_b [4.5082]
_cell_length_c [7.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2SN2]
_chemical_formula_sum '[Ba8 S4 N8]'
_cell_volume [507.2457]
_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  8  0.1265  0.2676  0.6403  1.0
  S  S1  4  0.0000  0.2331  0.2500  1.0
  N  N2  8  0.2276  0.1537  0.0269  1.0
]