data_[Ac8Pa12S38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [11.3801]
_cell_length_b [11.3801]
_cell_length_c [11.3801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Ac4Pa6S19]
_chemical_formula_sum '[Ac8 Pa12 S38]'
_cell_volume [1473.7933]
_cell_formula_units_Z [2]
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  8  0.1594  0.1594  0.8406  1
  Pa  Pa1  12  0.0000  0.3226  0.5000  1
  S  S2  24  0.0642  0.2938  0.2774  1
  S  S3  12  0.0000  0.0000  0.3458  1
  S  S4  2  0.0000  0.0000  0.0000  1
]