data_[K4Li4Hg4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  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 [13.7339]
_cell_length_b [4.4336]
_cell_length_c [9.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLiHgSe2]
_chemical_formula_sum '[K4 Li4 Hg4 Se8]'
_cell_volume [575.4789]
_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  0.1614  0.5000  0.6758  1
  Li  Li1  4  0.1721  0.5000  0.0664  1
  Hg  Hg2  4  0.0497  0.0000  0.2016  1
  Se  Se3  4  0.1341  0.5000  0.3270  1
  Se  Se4  4  0.1352  0.0000  0.9307  1
]