data_[Pa4S8I8]
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 [C2/m]
_cell_length_a [7.7321]
_cell_length_b [12.9101]
_cell_length_c [8.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa(SI)2]
_chemical_formula_sum '[Pa4 S8 I8]'
_cell_volume [796.0117]
_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  0.1391  0.5000  1
  S  S1  4  0.0821  0.0000  0.7614  1
  S  S2  4  0.2313  0.5000  0.3884  1
  I  I3  8  0.2279  0.3053  0.7315  1
]