data_[Tl1S6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1233]
_cell_length_b [6.4019]
_cell_length_c [9.2470]
_cell_angle_alpha [105.4036]
_cell_angle_beta [94.6662]
_cell_angle_gamma [101.0464]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl(S3N)2]
_chemical_formula_sum '[Tl1 S6 N2]'
_cell_volume [228.6964]
_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  1  0.8741  0.8109  0.8627  1
  S  S1  1  0.0093  0.2864  0.7643  1
  S  S2  1  0.2818  0.6765  0.1474  1
  S  S3  1  0.5075  0.5700  0.5359  1
  S  S4  1  0.6500  0.3008  0.9245  1
  S  S5  1  0.8151  0.5068  0.3888  1
  S  S6  1  0.9514  0.8233  0.3136  1
  N  N7  1  0.2831  0.1568  0.8277  1
  N  N8  1  0.6277  0.8685  0.2351  1
]