data_[Na4Sc4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4022]
_cell_length_b [11.3694]
_cell_length_c [5.2255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.3849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaScF4]
_chemical_formula_sum '[Na4 Sc4 F16]'
_cell_volume [329.9528]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.0000  0.1551  0.2500  1.0
  Sc  Sc1  4  0.0000  0.4050  0.7500  1.0
  F  F2  8  0.1740  0.7049  0.1944  1.0
  F  F3  8  0.2135  0.4609  0.2491  1.0
]