data_[Ba16Li4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7342]
_cell_length_b [4.4428]
_cell_length_c [12.8037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4LiN]
_chemical_formula_sum '[Ba16 Li4 N4]'
_cell_volume [1114.0859]
_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  4  0.0438  0.0000  0.7349  1
  Ba  Ba1  4  0.0992  0.5000  0.4095  1
  Ba  Ba2  4  0.1009  0.0000  0.0935  1
  Ba  Ba3  4  0.2375  0.0000  0.3171  1
  Li  Li4  4  0.2391  0.0000  0.9190  1
  N  N5  4  0.0922  0.0000  0.2906  1
]