data_[Ba12S2I6N4]
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
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5868]
_cell_length_b [13.1228]
_cell_length_c [8.6667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SI3N2]
_chemical_formula_sum '[Ba12 S2 I6 N4]'
_cell_volume [826.1270]
_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  8  0.2428  0.1811  0.1844  1.0
  Ba  Ba1  4  0.1989  0.5000  0.1820  1.0
  S  S2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0000  0.1597  0.5000  1.0
  I  I4  2  0.0000  0.5000  0.5000  1.0
  N  N5  4  0.0000  0.3325  0.0000  1.0
]