data_[Tl4N4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.1558]
_cell_length_b [4.5102]
_cell_length_c [4.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlNCl]
_chemical_formula_sum '[Tl4 N4 Cl4]'
_cell_volume [432.3612]
_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  0.1711  0.0000  0.7130  1.0
  N  N1  4  0.0143  0.5000  0.9036  1.0
  Cl  Cl2  4  0.1870  0.5000  0.2221  1.0
]