data_[Ac48Ir16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.8828]
_cell_length_b [12.4151]
_cell_length_c [25.9408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ac3IrS2]
_chemical_formula_sum '[Ac48 Ir16 S32]'
_cell_volume [2860.7889]
_cell_formula_units_Z [16]
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  32  0.0065  0.2426  0.0866  1
  Ac  Ac1  16  0.0150  0.2500  0.2500  1
  Ir  Ir2  16  0.0000  0.0000  0.0838  1
  S  S3  16  0.0000  0.0000  0.2511  1
  S  S4  16  0.0000  0.0000  0.4195  1
]