data_[Tl6N6]
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 [P1]
_cell_length_a [17.5683]
_cell_length_b [17.5683]
_cell_length_c [17.7943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlN]
_chemical_formula_sum '[Tl6 N6]'
_cell_volume [4756.3192]
_cell_formula_units_Z [6]
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  1  0.3689  0.9398  0.2602  1
  Tl  Tl1  1  0.3902  0.9558  0.0709  1
  Tl  Tl2  1  0.4881  0.0265  0.4195  1
  Tl  Tl3  1  0.5265  0.0374  0.9195  1
  Tl  Tl4  1  0.6048  0.0220  0.5707  1
  Tl  Tl5  1  0.6210  0.0166  0.7599  1
  N  N6  1  0.3395  0.8746  0.1607  1
  N  N7  1  0.3731  0.9874  0.3650  1
  N  N8  1  0.4202  0.0264  0.9742  1
  N  N9  1  0.6050  0.0840  0.4743  1
  N  N10  1  0.6230  0.9614  0.6602  1
  N  N11  1  0.6397  0.0683  0.8648  1
]