data_[Tl4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [21.8615]
_cell_length_b [4.4922]
_cell_length_c [17.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCl2]
_chemical_formula_sum '[Tl4 Cl8]'
_cell_volume [1687.9352]
_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  2  0.1753  0.5000  0.5415  1
  Tl  Tl1  2  0.3847  0.0000  0.4645  1
  Cl  Cl2  2  0.0590  0.0000  0.4926  1
  Cl  Cl3  2  0.1578  0.0000  0.4274  1
  Cl  Cl4  2  0.3080  0.5000  0.5193  1
  Cl  Cl5  2  0.4703  0.5000  0.5546  1
]