data_[K4Pa4Al4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pa  1.5000  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4269]
_cell_length_b [8.5906]
_cell_length_c [11.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KPaAlS4]
_chemical_formula_sum '[K4 Pa4 Al4 S16]'
_cell_volume [722.1559]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.3353  1
  Pa  Pa1  4  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.2500  0.2500  0.7500  1
  S  S3  8  0.0000  0.0643  0.7592  1
  S  S4  8  0.2286  0.2500  0.9783  1
]