data_[Sc2U2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  U  1.3800  1.7500  0.9913
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7008]
_cell_length_b [8.1504]
_cell_length_c [5.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScUF6]
_chemical_formula_sum '[Sc2 U2 F12]'
_cell_volume [246.7821]
_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
[
  Sc  Sc0  2  0.0000  0.5000  0.5000  1
  U  U1  2  0.0000  0.0000  0.0000  1
  F  F2  8  0.1901  0.3394  0.7570  1
  F  F3  4  0.2260  0.0000  0.6897  1
]