data_[Na4Ac4Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6375]
_cell_length_b [3.6375]
_cell_length_c [31.0122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaAcAl]
_chemical_formula_sum '[Na4 Ac4 Al4]'
_cell_volume [410.3390]
_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
[
  Na  Na0  4  0.0000  0.0000  0.4428  1
  Ac  Ac1  4  0.0000  0.0000  0.1565  1
  Al  Al2  4  0.0000  0.0000  0.2699  1
]