data_[Tl8Se2I4]
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 [Pbam]
_cell_length_a [9.4005]
_cell_length_b [13.0311]
_cell_length_c [4.7878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Tl4SeI2]
_chemical_formula_sum '[Tl8 Se2 I4]'
_cell_volume [586.5053]
_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  0.1294  0.7154  0.0000  1.0
  Tl  Tl1  4  0.2042  0.4394  0.5000  1.0
  Se  Se2  2  0.0000  0.5000  0.0000  1.0
  I  I3  4  0.0977  0.1704  0.5000  1.0
]