data_[Pa4S2I16]
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 [11.7921]
_cell_length_b [12.1194]
_cell_length_c [8.8838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa2SI8]
_chemical_formula_sum '[Pa4 S2 I16]'
_cell_volume [1266.9844]
_cell_formula_units_Z [2]
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  0.0884  0.0000  0.7446  1
  S  S1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.0805  0.2391  0.7371  1
  I  I3  4  0.1574  0.0000  0.4116  1
  I  I4  4  0.1758  0.5000  0.1458  1
]