data_[Tl16Cl16]
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 [Pbcm]
_cell_length_a [21.6582]
_cell_length_b [12.1312]
_cell_length_c [12.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl16 Cl16]'
_cell_volume [3220.5470]
_cell_formula_units_Z [16]
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  8  0.3711  0.0328  0.5902  1
  Tl  Tl1  4  0.3967  0.0481  0.2500  1
  Tl  Tl2  4  0.4538  0.7500  0.0000  1
  Cl  Cl3  8  0.3463  0.6051  0.5939  1
  Cl  Cl4  4  0.3849  0.2500  0.0000  1
  Cl  Cl5  4  0.5000  0.0000  0.0000  1
]