data_[Tl6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [20.5088]
_cell_length_b [6.4997]
_cell_length_c [20.5088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl3N]
_chemical_formula_sum '[Tl6 N2]'
_cell_volume [2367.5727]
_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
[
  Tl  Tl0  2  0.1757  0.2303  0.8092  1
  Tl  Tl1  2  0.8249  0.2702  0.2006  1
  Tl  Tl2  1  0.1007  0.5000  0.6678  1
  Tl  Tl3  1  0.7994  0.0000  0.3079  1
  N  N4  2  0.0494  0.0857  0.5023  1
]