data_[K2Pa2Hg4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P2_1/c]
_cell_length_a [8.2569]
_cell_length_b [9.8940]
_cell_length_c [13.1034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPa(HgI3)2]
_chemical_formula_sum '[K2 Pa2 Hg4 I12]'
_cell_volume [984.3251]
_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
[
  K  K0  2  0.5000  0.0000  0.0000  1
  Pa  Pa1  2  0.0000  0.0000  0.5000  1
  Hg  Hg2  4  0.3497  0.0798  0.2328  1
  I  I3  4  0.1012  0.0416  0.7406  1
  I  I4  4  0.1955  0.7422  0.5447  1
  I  I5  4  0.3193  0.1445  0.5116  1
]