data_[Th2Si2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Si  1.9000  1.1000  0.5400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3932]
_cell_length_b [6.5862]
_cell_length_c [5.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThSiF6]
_chemical_formula_sum '[Th2 Si2 F12]'
_cell_volume [277.5500]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Si  Si1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.0813  0.2409  0.3025  1
  F  F3  4  0.2258  0.5000  0.8942  1
]