data_[Th1H4I5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0952]
_cell_length_b [7.1495]
_cell_length_c [8.6269]
_cell_angle_alpha [109.8543]
_cell_angle_beta [93.5680]
_cell_angle_gamma [114.6595]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThH4I5]
_chemical_formula_sum '[Th1 H4 I5]'
_cell_volume [363.2650]
_cell_formula_units_Z [1]
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
[
  Th  Th0  1  0.1825  0.0042  0.0031  1
  H  H1  1  0.1854  0.3923  0.7408  1
  H  H2  1  0.3511  0.8945  0.1233  1
  H  H3  1  0.4797  0.0559  0.9153  1
  H  H4  1  0.7654  0.6523  0.2513  1
  I  I5  1  0.0062  0.5454  0.6901  1
  I  I6  1  0.0241  0.7350  0.2388  1
  I  I7  1  0.3490  0.2626  0.7609  1
  I  I8  1  0.4207  0.4506  0.3085  1
  I  I9  1  0.7462  0.0071  0.9678  1
]