data_[Sc2Ni4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7125]
_cell_length_b [3.1293]
_cell_length_c [9.8547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScNi2F8]
_chemical_formula_sum '[Sc2 Ni4 F16]'
_cell_volume [292.5941]
_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  0.0000  1
  Ni  Ni1  4  0.2373  0.0000  0.6372  1
  F  F2  4  0.1084  0.0000  0.9422  1
  F  F3  4  0.1315  0.5000  0.6756  1
  F  F4  4  0.1323  0.5000  0.1891  1
  F  F5  4  0.1544  0.0000  0.4330  1
]