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 [Pmn2_1]
_cell_length_a [8.2722]
_cell_length_b [21.7350]
_cell_length_c [7.7080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl6 Cl6]'
_cell_volume [1385.8749]
_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  0.0000  0.3451  0.1802  1
  Tl  Tl1  2  0.0000  0.5106  0.5763  1
  Tl  Tl2  2  0.0000  0.5333  0.0896  1
  Cl  Cl3  4  0.2389  0.4306  0.3278  1
  Cl  Cl4  2  0.0000  0.4216  0.8709  1
]