data_[K4Hg4Se6]
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 [C2/m]
_cell_length_a [15.1772]
_cell_length_b [4.5336]
_cell_length_c [7.9277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Hg2Se3]
_chemical_formula_sum '[K4 Hg4 Se6]'
_cell_volume [478.8547]
_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  4  0.0919  0.5000  0.8395  1.0
  Hg  Hg1  4  0.1854  0.0000  0.3004  1.0
  Se  Se2  4  0.2035  0.0000  0.6694  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
]