data_[Ba16Tl4N4]
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 [I4_1/a]
_cell_length_a [7.7515]
_cell_length_b [7.7515]
_cell_length_c [18.3592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ba4TlN]
_chemical_formula_sum '[Ba16 Tl4 N4]'
_cell_volume [1103.1273]
_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  16  0.1422  0.2547  0.3225  1.0
  Tl  Tl1  4  0.0000  0.0000  0.5000  1.0
  N  N2  4  0.0000  0.0000  0.0000  1.0
]