data_[Sc2H4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0118]
_cell_length_b [4.1403]
_cell_length_c [5.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScH2F6]
_chemical_formula_sum '[Sc2 H4 F12]'
_cell_volume [216.4277]
_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  0.0000  0.5000  1
  H  H1  4  0.1402  0.0000  0.0439  1
  F  F2  4  0.0987  0.5000  0.5514  1
  F  F3  4  0.1254  0.0000  0.2590  1
  F  F4  4  0.1508  0.0000  0.8468  1
]