data_[Ac12Al6In3]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6121]
_cell_length_b [5.6121]
_cell_length_c [27.2300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac4Al2In]
_chemical_formula_sum '[Ac12 Al6 In3]'
_cell_volume [742.7368]
_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
[
  Ac  Ac0  6  0.0000  0.0000  0.1289  1
  Ac  Ac1  6  0.0000  0.0000  0.3811  1
  Al  Al2  6  0.0000  0.0000  0.2512  1
  In  In3  3  0.0000  0.0000  0.0000  1
]