data_[Ba6Li6N6]
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 [Pnc2]
_cell_length_a [19.8681]
_cell_length_b [5.9564]
_cell_length_c [9.2606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [BaLiN]
_chemical_formula_sum '[Ba6 Li6 N6]'
_cell_volume [1095.9235]
_cell_formula_units_Z [6]
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  0.1225  0.1266  0.4962  1
  Ba  Ba1  2  0.0000  0.0000  0.1838  1
  Li  Li2  4  0.0248  0.6716  0.3846  1
  Li  Li3  2  0.0000  0.0000  0.6651  1
  N  N4  4  0.0718  0.1099  0.7940  1
  N  N5  2  0.0000  0.0000  0.4584  1
]