data_[Sc2Be4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2306]
_cell_length_b [5.6213]
_cell_length_c [5.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScBe2F8]
_chemical_formula_sum '[Sc2 Be4 F16]'
_cell_volume [282.4310]
_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
  Be  Be1  4  0.1851  0.0000  0.6695  1
  F  F2  8  0.1145  0.2105  0.8000  1
  F  F3  4  0.1410  0.0000  0.3529  1
  F  F4  4  0.1626  0.5000  0.2517  1
]