data_[Ba8Li4N2]
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 [P2_1/m]
_cell_length_a [7.5939]
_cell_length_b [8.3499]
_cell_length_c [11.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba4Li2N]
_chemical_formula_sum '[Ba8 Li4 N2]'
_cell_volume [659.7925]
_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  4  0.2409  0.5085  0.7254  1.0
  Ba  Ba1  2  0.1663  0.7500  0.0340  1.0
  Ba  Ba2  2  0.2381  0.2500  0.3374  1.0
  Li  Li3  2  0.2409  0.7500  0.4085  1.0
  Li  Li4  2  0.3764  0.2500  0.0340  1.0
  N  N5  2  0.1039  0.7500  0.7936  1.0
]