data_[Ac4Al12Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0930]
_cell_length_b [4.3226]
_cell_length_c [8.0196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AcAl3Si2]
_chemical_formula_sum '[Ac4 Al12 Si8]'
_cell_volume [488.8923]
_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
[
  Ac  Ac0  4  0.1525  0.0000  0.2444  1
  Al  Al1  4  0.0348  0.0000  0.7044  1
  Al  Al2  4  0.0868  0.5000  0.5035  1
  Al  Al3  4  0.1906  0.5000  0.9288  1
  Si  Si4  4  0.0220  0.5000  0.8767  1
  Si  Si5  4  0.1864  0.0000  0.6988  1
]