data_[Li45Ac6Mg6]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3002]
_cell_length_b [10.3002]
_cell_length_c [14.4504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li15(AcMg)2]
_chemical_formula_sum '[Li45 Ac6 Mg6]'
_cell_volume [1327.7161]
_cell_formula_units_Z [3]
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  18  0.0000  0.2848  0.0000  1
  Li  Li1  18  0.0136  0.5068  0.8540  1
  Li  Li2  9  0.0000  0.5000  0.5000  1
  Ac  Ac3  6  0.0000  0.0000  0.3599  1
  Mg  Mg4  6  0.0000  0.0000  0.1061  1
]