data_[Tl4N8Cl12]
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 [Cmcm]
_cell_length_a [16.9936]
_cell_length_b [6.5413]
_cell_length_c [7.2671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlN2Cl3]
_chemical_formula_sum '[Tl4 N8 Cl12]'
_cell_volume [807.8098]
_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  0.0000  0.1257  0.2500  1
  N  N1  8  0.2033  0.4962  0.7500  1
  Cl  Cl2  8  0.1020  0.0000  0.0000  1
  Cl  Cl3  4  0.0000  0.4938  0.2500  1
]