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 [P4bm]
_cell_length_a [13.6960]
_cell_length_b [13.6960]
_cell_length_c [20.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [TlCl]
_chemical_formula_sum '[Tl16 Cl16]'
_cell_volume [3818.6663]
_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  0.1195  0.8118  0.4356  1
  Tl  Tl1  4  0.1462  0.3538  0.6325  1
  Tl  Tl2  2  0.0000  0.0000  0.5706  1
  Tl  Tl3  2  0.0000  0.5000  0.4734  1
  Cl  Cl4  8  0.0373  0.2260  0.5355  1
  Cl  Cl5  4  0.1086  0.6086  0.3767  1
  Cl  Cl6  2  0.0000  0.0000  0.4133  1
  Cl  Cl7  2  0.0000  0.5000  0.6399  1
]