data_[Th2Pb2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pb  2.3300  1.8000  1.1225
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [5.7583]
_cell_length_b [5.7583]
_cell_length_c [8.3409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [ThPbF6]
_chemical_formula_sum '[Th2 Pb2 F12]'
_cell_volume [276.5654]
_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  0.5000  0.5000  0.2500  1
  Pb  Pb1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.2096  0.2543  0.3144  1
  F  F3  4  0.3254  0.3502  0.0000  1
]