data_[K4Sn2Hg2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1799]
_cell_length_b [9.4038]
_cell_length_c [7.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2SnHgSe4]
_chemical_formula_sum '[K4 Sn2 Hg2 Se8]'
_cell_volume [544.6303]
_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  0.0000  0.5793  0.5000  1.0
  K  K1  2  0.0000  0.7942  0.0000  1.0
  Sn  Sn2  2  0.0000  0.2558  0.0000  1.0
  Hg  Hg3  2  0.0000  0.0195  0.5000  1.0
  Se  Se4  4  0.1808  0.1023  0.9447  1.0
  Se  Se5  4  0.2200  0.3793  0.4020  1.0
]