data_[K6Ce4Hg2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ce  1.1200  1.8500  1.0800
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0249]
_cell_length_b [12.8504]
_cell_length_c [7.6652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ce2HgS6]
_chemical_formula_sum '[K6 Ce4 Hg2 S12]'
_cell_volume [663.9391]
_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  0.0000  0.1584  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Ce  Ce2  4  0.0000  0.3295  0.0000  1
  Hg  Hg3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2498  0.3182  0.7835  1
  S  S5  4  0.2478  0.5000  0.1860  1
]