data_[Tl10Bi2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.4649]
_cell_length_b [10.4649]
_cell_length_c [10.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tl5BiI8]
_chemical_formula_sum '[Tl10 Bi2 I16]'
_cell_volume [1156.2496]
_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  8  0.1359  0.2631  0.8638  1
  Tl  Tl1  2  0.0000  0.0000  0.5000  1
  Bi  Bi2  2  0.0000  0.5000  0.2500  1
  I  I3  8  0.0657  0.2114  0.1817  1
  I  I4  8  0.0673  0.3260  0.5302  1
]