data_[Ba14Tl2N4]
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 [Cmmm]
_cell_length_a [9.2938]
_cell_length_b [21.4527]
_cell_length_c [4.3535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba7TlN2]
_chemical_formula_sum '[Ba14 Tl2 N4]'
_cell_volume [867.9925]
_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  0.2120  0.8814  0.5000  1
  Ba  Ba1  4  0.0000  0.3005  0.0000  1
  Ba  Ba2  2  0.0000  0.5000  0.5000  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.0000  0.3733  0.5000  1
]