data_[Li6Sc2F12]
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_1/c]
_cell_length_a [5.2128]
_cell_length_b [5.2132]
_cell_length_c [9.5630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3ScF6]
_chemical_formula_sum '[Li6 Sc2 F12]'
_cell_volume [218.7872]
_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  4  0.2664  0.0237  0.7706  1
  Li  Li1  2  0.5000  0.0000  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  F  F3  4  0.0861  0.1154  0.2263  1
  F  F4  4  0.2640  0.6818  0.0984  1
  F  F5  4  0.3878  0.1795  0.0529  1
]