data_[Tl8Ag4Sn4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6918]
_cell_length_b [20.6407]
_cell_length_c [15.0616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2AgSnI5]
_chemical_formula_sum '[Tl8 Ag4 Sn4 I20]'
_cell_volume [1458.5924]
_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  0.0000  0.1000  0.6747  1.0
  Tl  Tl1  4  0.0000  0.1262  0.3182  1.0
  Ag  Ag2  4  0.0000  0.4411  0.4398  1.0
  Sn  Sn3  4  0.0000  0.2082  0.0235  1.0
  I  I4  4  0.0000  0.0478  0.0455  1.0
  I  I5  4  0.0000  0.2836  0.6693  1.0
  I  I6  4  0.0000  0.3035  0.3754  1.0
  I  I7  4  0.0000  0.3583  0.0031  1.0
  I  I8  4  0.0000  0.4955  0.7746  1.0
]