data_[Tl12S4N4]
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 [C2/m]
_cell_length_a [13.5740]
_cell_length_b [3.8068]
_cell_length_c [10.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SN]
_chemical_formula_sum '[Tl12 S4 N4]'
_cell_volume [528.0560]
_cell_formula_units_Z [4]
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  4  0.0486  0.0000  0.8401  1
  Tl  Tl1  4  0.1617  0.5000  0.5954  1
  Tl  Tl2  4  0.1925  0.5000  0.1275  1
  S  S3  4  0.1214  0.0000  0.4226  1
  N  N4  4  0.1694  0.5000  0.8026  1
]