data_[Tl4H4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3081]
_cell_length_b [5.1922]
_cell_length_c [9.4894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlHI2]
_chemical_formula_sum '[Tl4 H4 I8]'
_cell_volume [668.0092]
_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  0.2500  0.2500  0.0000  1.0
  H  H1  4  0.0000  0.5000  0.0000  1.0
  I  I2  8  0.1128  0.2803  0.5753  1.0
]