data_[Li10Sc2]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.1585]
_cell_length_b [15.2926]
_cell_length_c [3.1232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li5Sc]
_chemical_formula_sum '[Li10 Sc2]'
_cell_volume [246.3750]
_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  0.0000  0.1529  0.0000  1
  Li  Li1  4  0.0000  0.3202  0.5000  1
  Li  Li2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  2  0.0000  0.5000  0.0000  1
]