data_[Cs1K2Th1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Th  1.3000  1.8000  1.0800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9669]
_cell_length_b [11.3322]
_cell_length_c [8.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsK2ThI8]
_chemical_formula_sum '[Cs1 K2 Th1 I8]'
_cell_volume [659.9129]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1
  K  K1  2  0.5000  0.2277  0.5000  1
  Th  Th2  1  0.0000  0.0000  0.0000  1
  I  I3  4  0.2469  0.2009  0.8639  1
  I  I4  2  0.2329  0.0000  0.3165  1
  I  I5  2  0.2446  0.5000  0.4898  1
]