data_[Pa4S2I4]
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 [7.0596]
_cell_length_b [4.0764]
_cell_length_c [11.8066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa2SI2]
_chemical_formula_sum '[Pa4 S2 I4]'
_cell_volume [331.2573]
_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  0.2095  0.5000  0.6150  1
  S  S1  2  0.0000  0.0000  0.5000  1
  I  I2  4  0.0547  0.5000  0.1991  1
]