data_[Ba16Tl2N4]
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 [17.0547]
_cell_length_b [9.5732]
_cell_length_c [7.6979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8TlN2]
_chemical_formula_sum '[Ba16 Tl2 N4]'
_cell_volume [1248.9469]
_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  0.1073  0.2103  0.7334  1.0
  Ba  Ba1  4  0.1745  0.0000  0.2981  1.0
  Ba  Ba2  4  0.1807  0.5000  0.2374  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  N  N4  4  0.1803  0.0000  0.6317  1.0
]