data_[Li4Sc24Fe8]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.6074]
_cell_length_b [9.0157]
_cell_length_c [9.3586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li(Sc3Fe)2]
_chemical_formula_sum '[Li4 Sc24 Fe8]'
_cell_volume [726.2355]
_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  2  0.0000  0.0000  0.0000  1
  Li  Li1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  8  0.0000  0.2068  0.2374  1
  Sc  Sc3  8  0.1845  0.5000  0.1737  1
  Sc  Sc4  8  0.2176  0.3172  0.5000  1
  Fe  Fe5  4  0.0000  0.3265  0.0000  1
  Fe  Fe6  4  0.0000  0.5000  0.3839  1
]