data_[K4Hg4Bi4S12]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2190]
_cell_length_b [14.4705]
_cell_length_c [10.9824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KHgBiS3]
_chemical_formula_sum '[K4 Hg4 Bi4 S12]'
_cell_volume [670.4891]
_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  0.2686  0.2500  1
  Hg  Hg1  4  0.0000  0.4424  0.7500  1
  Bi  Bi2  4  0.0000  0.0000  0.0000  1
  S  S3  8  0.0000  0.3691  0.5437  1
  S  S4  4  0.0000  0.0621  0.7500  1
]