data_[Li18Sc8Pb22]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [15.2577]
_cell_length_b [22.3492]
_cell_length_c [3.4039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li9Sc4Pb11]
_chemical_formula_sum '[Li18 Sc8 Pb22]'
_cell_volume [1160.7248]
_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  8  0.1008  0.2580  0.5000  1
  Li  Li1  8  0.1318  0.0712  0.5000  1
  Li  Li2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  8  0.1557  0.3982  0.5000  1
  Pb  Pb4  8  0.2234  0.1821  0.0000  1
  Pb  Pb5  4  0.0000  0.1588  0.0000  1
  Pb  Pb6  4  0.0000  0.3618  0.0000  1
  Pb  Pb7  4  0.2229  0.5000  0.0000  1
  Pb  Pb8  2  0.0000  0.0000  0.0000  1
]