data_[Li24Ac96La40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ac  1.1000  1.9500  1.2600
  La  1.1000  1.9500  1.1720
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.2137]
_cell_length_b [19.2137]
_cell_length_c [19.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Ac12La5]
_chemical_formula_sum '[Li24 Ac96 La40]'
_cell_volume [7093.0019]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Ac  Ac1  96  0.0209  0.4181  0.1513  1
  La  La2  24  0.0000  0.2500  0.3750  1
  La  La3  16  0.0000  0.0000  0.0000  1
]