data_[K3Ac6Pa3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [R3]
_cell_length_a [7.4742]
_cell_length_b [7.4742]
_cell_length_c [19.5572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KAc2PaS6]
_chemical_formula_sum '[K3 Ac6 Pa3 S18]'
_cell_volume [946.1659]
_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
[
  K  K0  3  0.0000  0.0000  0.7999  1
  Ac  Ac1  3  0.0000  0.0000  0.0124  1
  Ac  Ac2  3  0.0000  0.0000  0.5271  1
  Pa  Pa3  3  0.0000  0.0000  0.3237  1
  S  S4  9  0.0404  0.3442  0.9209  1
  S  S5  9  0.0784  0.6943  0.0787  1
]