data_[Pa2Hg1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [11.6466]
_cell_length_b [11.6466]
_cell_length_c [6.1443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pa2HgI8]
_chemical_formula_sum '[Pa2 Hg1 I8]'
_cell_volume [721.7786]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.2610  1
  Hg  Hg1  1  0.0000  0.0000  0.0000  1
  I  I2  6  0.1893  0.3785  0.2624  1
  I  I3  2  0.3333  0.6667  0.7612  1
]