data_[Th1S2O8F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.3349]
_cell_length_b [6.3349]
_cell_length_c [4.7342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ThS2O8F]
_chemical_formula_sum '[Th1 S2 O8 F1]'
_cell_volume [164.5321]
_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  0.0000  0.0000  0.0000  1
  S  S1  2  0.3333  0.6667  0.2774  1
  O  O2  6  0.2065  0.4131  0.1662  1
  O  O3  2  0.3333  0.6667  0.5844  1
  F  F4  1  0.0000  0.0000  0.5000  1
]