data_[Ba16Tl4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.5143]
_cell_length_b [6.5103]
_cell_length_c [7.5628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Tl2N]
_chemical_formula_sum '[Ba16 Tl4 N2]'
_cell_volume [948.3686]
_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  0.0192  0.0000  0.7775  1
  Ba  Ba1  4  0.0834  0.5000  0.3572  1
  Ba  Ba2  4  0.1250  0.5000  0.9370  1
  Ba  Ba3  4  0.2214  0.0000  0.2780  1
  Tl  Tl4  4  0.1783  0.0000  0.7092  1
  N  N5  2  0.0000  0.5000  0.0000  1
]