data_[Th4Cl8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1228]
_cell_length_b [12.0558]
_cell_length_c [7.2422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th(ClF)2]
_chemical_formula_sum '[Th4 Cl8 F8]'
_cell_volume [615.6214]
_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  0.0000  0.1382  0.0000  1
  Cl  Cl1  8  0.2164  0.2495  0.7624  1
  F  F2  4  0.0302  0.0000  0.2349  1
  F  F3  4  0.2375  0.0000  0.0036  1
]