data_[K4Hg4Sb8Te16]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4891]
_cell_length_b [14.6035]
_cell_length_c [17.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KHg(SbTe2)2]
_chemical_formula_sum '[K4 Hg4 Sb8 Te16]'
_cell_volume [1118.7920]
_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  0.1275  0.7500  1.0
  Hg  Hg1  4  0.0000  0.1786  0.2500  1.0
  Sb  Sb2  8  0.0000  0.3707  0.5650  1.0
  Te  Te3  8  0.0000  0.2706  0.0989  1.0
  Te  Te4  4  0.0000  0.0000  0.0000  1.0
  Te  Te5  4  0.0000  0.4452  0.7500  1.0
]