data_[K1Fe2Hg1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.4664]
_cell_length_b [7.4664]
_cell_length_c [10.6541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KFe2HgI8]
_chemical_formula_sum '[K1 Fe2 Hg1 I8]'
_cell_volume [514.3619]
_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
[
  K  K0  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  2  0.3333  0.6667  0.2436  1.0
  Hg  Hg2  1  0.0000  0.0000  0.5000  1.0
  I  I3  6  0.0086  0.6724  0.3179  1.0
  I  I4  2  0.3333  0.6667  0.0047  1.0
]