data_[Pa8S16I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.1198]
_cell_length_b [13.4255]
_cell_length_c [6.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Pa2S4I]
_chemical_formula_sum '[Pa8 S16 I4]'
_cell_volume [753.9920]
_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
[
  Pa  Pa0  4  0.0000  0.0000  0.7815  1
  Pa  Pa1  4  0.2500  0.6957  0.8695  1
  S  S2  8  0.0302  0.6968  0.1535  1
  S  S3  4  0.2500  0.5004  0.0156  1
  S  S4  4  0.2500  0.6063  0.5096  1
  I  I5  4  0.2500  0.1323  0.0169  1
]