data_[K4Hg6Ge4S16]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7955]
_cell_length_b [8.7065]
_cell_length_c [9.8857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Hg3(GeS4)2]
_chemical_formula_sum '[K4 Hg6 Ge4 S16]'
_cell_volume [840.2358]
_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  0.2165  0.8502  0.2301  1.0
  Hg  Hg1  2  0.0000  0.1569  0.5000  1.0
  Hg  Hg2  2  0.0000  0.4759  0.0000  1.0
  Hg  Hg3  2  0.0000  0.6399  0.5000  1.0
  Ge  Ge4  4  0.2326  0.3372  0.2748  1.0
  S  S5  4  0.0384  0.1975  0.2587  1.0
  S  S6  4  0.0808  0.6873  0.7392  1.0
  S  S7  4  0.2352  0.4796  0.0813  1.0
  S  S8  4  0.2498  0.4799  0.4584  1.0
]