data_[Th4Se4I8O56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3699]
_cell_length_b [8.7559]
_cell_length_c [19.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThSe(IO7)2]
_chemical_formula_sum '[Th4 Se4 I8 O56]'
_cell_volume [1415.4213]
_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
[
  Th  Th0  4  0.1099  0.5597  0.1227  1
  Se  Se1  4  0.0557  0.1854  0.2163  1
  I  I2  4  0.2259  0.7403  0.9572  1
  I  I3  4  0.2420  0.2173  0.9964  1
  O  O4  4  0.0372  0.2369  0.9520  1
  O  O5  4  0.0434  0.7034  0.2117  1
  O  O6  4  0.0790  0.6329  0.3497  1
  O  O7  4  0.1134  0.1307  0.7026  1
  O  O8  4  0.1202  0.5580  0.9257  1
  O  O9  4  0.2116  0.0752  0.2342  1
  O  O10  4  0.2328  0.1613  0.5712  1
  O  O11  4  0.2608  0.0258  0.0280  1
  O  O12  4  0.2737  0.6619  0.0473  1
  O  O13  4  0.3647  0.6738  0.6663  1
  O  O14  4  0.3777  0.2337  0.4369  1
  O  O15  4  0.4091  0.5852  0.1933  1
  O  O16  4  0.4153  0.7273  0.9251  1
  O  O17  4  0.4628  0.7262  0.1933  1
]