data_[K8Hg8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.3539]
_cell_length_b [5.6118]
_cell_length_c [10.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Hg2Se3]
_chemical_formula_sum '[K8 Hg8 Se12]'
_cell_volume [965.1486]
_cell_formula_units_Z [4]
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  4  0.0611  0.2500  0.3874  1
  K  K1  4  0.1653  0.7500  0.9991  1
  Hg  Hg2  4  0.0661  0.2500  0.8535  1
  Hg  Hg3  4  0.2060  0.7500  0.3358  1
  Se  Se4  8  0.1276  0.5353  0.6567  1
  Se  Se5  4  0.0805  0.2500  0.0921  1
]