data_[Ba16Sn4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9556]
_cell_length_b [7.8597]
_cell_length_c [7.0953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4SnN]
_chemical_formula_sum '[Ba16 Sn4 N4]'
_cell_volume [1009.6097]
_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  0.1228  0.2687  0.5246  1.0
  Ba  Ba1  4  0.0000  0.2616  0.0000  1.0
  Ba  Ba2  4  0.2028  0.5000  0.1477  1.0
  Sn  Sn3  4  0.2009  0.0000  0.2406  1.0
  N  N4  4  0.0791  0.5000  0.2464  1.0
]