data_[Tl8Se2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.5694]
_cell_length_b [10.8971]
_cell_length_c [7.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl4SeI3]
_chemical_formula_sum '[Tl8 Se2 I6]'
_cell_volume [738.5688]
_cell_formula_units_Z [2]
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  0.2112  0.3367  0.4443  1
  Tl  Tl1  2  0.0000  0.0587  0.9398  1
  Tl  Tl2  2  0.0000  0.7733  0.3500  1
  Se  Se3  2  0.0000  0.7731  0.9543  1
  I  I4  4  0.2062  0.3414  0.9536  1
  I  I5  2  0.0000  0.0616  0.4448  1
]