data_[Tl6Cl6]
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 [11.9725]
_cell_length_b [4.2802]
_cell_length_c [8.3653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl6 Cl6]'
_cell_volume [397.4253]
_cell_formula_units_Z [6]
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  0.1609  0.5000  0.2999  1.0
  Tl  Tl1  2  0.3039  0.5000  0.9637  1.0
  Tl  Tl2  2  0.4705  0.5000  0.6042  1.0
  Cl  Cl3  2  0.0709  0.0000  0.0081  1.0
  Cl  Cl4  2  0.2481  0.0000  0.6548  1.0
  Cl  Cl5  2  0.4123  0.0000  0.3025  1.0
]