data_[Ac36In3Ge21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.4217]
_cell_length_b [16.4217]
_cell_length_c [9.5671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ac12InGe7]
_chemical_formula_sum '[Ac36 In3 Ge21]'
_cell_volume [2234.3330]
_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  18  0.0208  0.5824  0.3133  1
  Ac  Ac1  18  0.0443  0.8757  0.2685  1
  In  In2  3  0.0000  0.0000  0.0000  1
  Ge  Ge3  18  0.0518  0.8579  0.9145  1
  Ge  Ge4  3  0.0000  0.0000  0.5000  1
]