data_[Tl3N1]
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 [P2]
_cell_length_a [16.8139]
_cell_length_b [6.2798]
_cell_length_c [16.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Tl3N]
_chemical_formula_sum '[Tl3 N1]'
_cell_volume [1537.4873]
_cell_formula_units_Z [1]
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  0.3894  0.3848  0.9943  1
  Tl  Tl1  1  0.5000  0.9337  0.0000  1
  N  N2  1  0.5000  0.5924  0.0000  1
]