data_[Li12Ac2Pd8]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.6225]
_cell_length_b [6.6225]
_cell_length_c [9.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li6AcPd4]
_chemical_formula_sum '[Li12 Ac2 Pd8]'
_cell_volume [431.3283]
_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  0.1888  0.1888  0.3023  1
  Li  Li1  4  0.0000  0.5000  0.0000  1
  Ac  Ac2  2  0.0000  0.0000  0.0000  1
  Pd  Pd3  8  0.1769  0.8231  0.4261  1
]