data_[Tl4Sn4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5804]
_cell_length_b [7.6730]
_cell_length_c [8.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlSnI4]
_chemical_formula_sum '[Tl4 Sn4 I16]'
_cell_volume [1038.6815]
_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  0.1814  0.2500  1.0
  Sn  Sn1  4  0.2500  0.2500  0.0000  1.0
  I  I2  8  0.0871  0.4160  0.9750  1.0
  I  I3  8  0.1774  0.0698  0.6557  1.0
]