data_[K1Ac1P2S8]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.2475]
_cell_length_b [6.2475]
_cell_length_c [9.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KAc(PS4)2]
_chemical_formula_sum '[K1 Ac1 P2 S8]'
_cell_volume [334.2371]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ac  Ac1  1  0.0000  0.0000  0.5000  1
  P  P2  2  0.3333  0.6667  0.7451  1
  S  S3  6  0.0036  0.6171  0.3141  1
  S  S4  2  0.3333  0.6667  0.9511  1
]