data_[Tl16Zn4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.5584]
_cell_length_b [8.6200]
_cell_length_c [16.3071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl4ZnI6]
_chemical_formula_sum '[Tl16 Zn4 I24]'
_cell_volume [2121.1822]
_cell_formula_units_Z [4]
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  0.0044  0.2980  0.8141  1
  Tl  Tl1  4  0.1568  0.1124  0.1775  1
  Tl  Tl2  4  0.2991  0.3747  0.6092  1
  Tl  Tl3  4  0.3634  0.1777  0.9299  1
  Zn  Zn4  4  0.0966  0.2421  0.4088  1
  I  I5  4  0.0273  0.0041  0.4716  1
  I  I6  4  0.0858  0.4889  0.5035  1
  I  I7  4  0.1925  0.2559  0.7553  1
  I  I8  4  0.2615  0.2031  0.3980  1
  I  I9  4  0.3422  0.2449  0.1290  1
  I  I10  4  0.4907  0.1953  0.7573  1
]