data_[Th1Sn1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9132]
_cell_length_b [8.4652]
_cell_length_c [8.5211]
_cell_angle_alpha [71.0805]
_cell_angle_beta [88.8934]
_cell_angle_gamma [89.7120]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThSnI4]
_chemical_formula_sum '[Th1 Sn1 I4]'
_cell_volume [266.9695]
_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  0.5916  0.0254  0.5240  1
  Sn  Sn1  1  0.0155  0.9779  0.9925  1
  I  I2  1  0.0843  0.7539  0.7694  1
  I  I3  1  0.0890  0.2666  0.6536  1
  I  I4  1  0.0958  0.2249  0.2225  1
  I  I5  1  0.6116  0.7587  0.3475  1
]