data_[K4Hg4Sb8Se16]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2915]
_cell_length_b [13.8541]
_cell_length_c [15.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KHg(SbSe2)2]
_chemical_formula_sum '[K4 Hg4 Sb8 Se16]'
_cell_volume [945.4803]
_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  0.0000  0.1226  0.7500  1
  Hg  Hg1  4  0.0000  0.1694  0.2500  1
  Sb  Sb2  8  0.0000  0.3703  0.5582  1
  Se  Se3  8  0.0000  0.2676  0.0987  1
  Se  Se4  4  0.0000  0.0000  0.0000  1
  Se  Se5  4  0.0000  0.4469  0.7500  1
]