data_[Li2Sc2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.7953]
_cell_length_b [5.7295]
_cell_length_c [5.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiScF4]
_chemical_formula_sum '[Li2 Sc2 F8]'
_cell_volume [142.2026]
_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
[
  Li  Li0  2  0.0000  0.1459  0.2500  1.0
  Sc  Sc1  2  0.5000  0.3184  0.7500  1.0
  F  F2  4  0.2338  0.1109  0.9211  1.0
  F  F3  4  0.2778  0.3919  0.4192  1.0
]