data_[Ba15Ac9S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8818]
_cell_length_b [8.8818]
_cell_length_c [21.8949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba5Ac3S8]
_chemical_formula_sum '[Ba15 Ac9 S24]'
_cell_volume [1495.8110]
_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
[
  Ba  Ba0  9  0.0000  0.5000  0.0000  1
  Ba  Ba1  3  -0.0000  -0.0000  0.5000  1
  Ba  Ba2  3  0.0000  0.0000  0.0000  1
  Ac  Ac3  9  0.0000  0.5000  0.5000  1
  S  S4  18  0.0098  0.5049  0.7549  1
  S  S5  6  0.0000  0.0000  0.2438  1
]