data_[Ac12Fe18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.0386]
_cell_length_b [7.0386]
_cell_length_c [18.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ac2Fe3]
_chemical_formula_sum '[Ac12 Fe18]'
_cell_volume [795.0074]
_cell_formula_units_Z [6]
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
[
  Ac  Ac0  12  0.0000  0.0000  0.1004  1
  Fe  Fe1  18  0.0000  0.1840  0.2500  1
]