data_[U12Se12F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.4090]
_cell_length_b [9.4090]
_cell_length_c [9.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [U3Se3F4]
_chemical_formula_sum '[U12 Se12 F16]'
_cell_volume [832.9789]
_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
[
  U  U0  12  0.0000  0.2500  0.8750  1
  Se  Se1  12  0.0000  0.2500  0.3750  1
  F  F2  16  0.0686  0.0686  0.0686  1
]