data_[Tl8Cl8]
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 [P4/m]
_cell_length_a [13.3996]
_cell_length_b [13.3996]
_cell_length_c [4.5458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl8 Cl8]'
_cell_volume [816.1890]
_cell_formula_units_Z [8]
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  0.1113  0.7568  0.0000  1.0
  Tl  Tl1  4  0.2310  0.4027  0.5000  1.0
  Cl  Cl2  4  0.1143  0.3170  0.0000  1.0
  Cl  Cl3  4  0.1991  0.6426  0.5000  1.0
]