data_[Tl12Au4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.0456]
_cell_length_b [13.2791]
_cell_length_c [8.7658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl3AuI6]
_chemical_formula_sum '[Tl12 Au4 I24]'
_cell_volume [1867.7362]
_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  8  0.2234  0.0893  0.4499  1
  Tl  Tl1  4  0.0000  0.3982  0.9491  1
  Au  Au2  4  0.0000  0.1638  0.8768  1
  I  I3  8  0.1394  0.4853  0.6814  1
  I  I4  8  0.1627  0.1677  0.8738  1
  I  I5  4  0.0000  0.0573  0.3494  1
  I  I6  4  0.0000  0.2689  0.3291  1
]