data_[Ac24Ge9Se12I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.1901]
_cell_length_b [9.1901]
_cell_length_c [22.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ac8Ge3Se4I]
_chemical_formula_sum '[Ac24 Ge9 Se12 I3]'
_cell_volume [1624.7419]
_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  0.0181  0.5090  0.2505  1
  Ac  Ac1  6  0.0000  0.0000  0.2534  1
  Ge  Ge2  9  0.0000  0.5000  0.0000  1
  Se  Se3  9  0.0000  0.5000  0.5000  1
  Se  Se4  3  -0.0000  -0.0000  0.5000  1
  I  I5  3  -0.0000  -0.0000  0.0000  1
]