data_[Li8Sc4Cl20]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.9598]
_cell_length_b [12.4745]
_cell_length_c [12.6423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2ScCl5]
_chemical_formula_sum '[Li8 Sc4 Cl20]'
_cell_volume [782.1978]
_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
[
  Li  Li0  8  0.0000  0.1470  0.5433  1.0
  Sc  Sc1  4  0.0000  0.1885  0.2500  1.0
  Cl  Cl2  8  0.0000  0.0448  0.1206  1.0
  Cl  Cl3  8  0.0000  0.3143  0.0894  1.0
  Cl  Cl4  4  0.0000  0.2757  0.7500  1.0
]