data_[Sc2Si4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [12.2437]
_cell_length_b [4.8457]
_cell_length_c [5.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScSi2F8]
_chemical_formula_sum '[Sc2 Si4 F16]'
_cell_volume [298.8616]
_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  0.0000  1
  Si  Si1  4  0.1990  0.0000  0.3953  1
  F  F2  8  0.1029  0.2383  0.2451  1
  F  F3  4  0.1026  0.0000  0.6952  1
  F  F4  4  0.2210  0.5000  0.8598  1
]