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 [Aem2]
_cell_length_a [17.1617]
_cell_length_b [16.9733]
_cell_length_c [8.2566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl8 Cl8]'
_cell_volume [2405.0710]
_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  0.4370  0.2500  0.2368  1
  Tl  Tl1  4  0.5000  0.0000  0.2113  1
  Cl  Cl2  8  0.4743  0.1335  0.9637  1
]