data_[Ba16Li2N4]
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 [16.8620]
_cell_length_b [9.4507]
_cell_length_c [7.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8LiN2]
_chemical_formula_sum '[Ba16 Li2 N4]'
_cell_volume [1250.3282]
_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  0.1047  0.2192  0.7293  1.0
  Ba  Ba1  4  0.1720  0.0000  0.3219  1.0
  Ba  Ba2  4  0.1826  0.5000  0.2274  1.0
  Li  Li3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1753  0.0000  0.6434  1.0
]