data_[K2Hg2Bi2S6]
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 [P2_1/m]
_cell_length_a [9.0481]
_cell_length_b [4.1865]
_cell_length_c [9.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHgBiS3]
_chemical_formula_sum '[K2 Hg2 Bi2 S6]'
_cell_volume [366.8618]
_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  2  0.1690  0.2500  0.2184  1.0
  Hg  Hg1  2  0.1185  0.2500  0.6065  1.0
  Bi  Bi2  2  0.3519  0.7500  0.8670  1.0
  S  S3  2  0.1429  0.2500  0.8721  1.0
  S  S4  2  0.1979  0.7500  0.4880  1.0
  S  S5  2  0.4209  0.7500  0.1332  1.0
]