data_[K4Hg4C12S12N12]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0706]
_cell_length_b [4.1073]
_cell_length_c [22.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHgC3(SN)3]
_chemical_formula_sum '[K4 Hg4 C12 S12 N12]'
_cell_volume [945.7420]
_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  0.4052  0.2109  0.8098  1
  Hg  Hg1  4  0.1448  0.2105  0.4603  1
  C  C2  4  0.0972  0.7465  0.1981  1
  C  C3  4  0.2839  0.2321  0.6269  1
  C  C4  4  0.3588  0.7441  0.9441  1
  S  S5  4  0.0571  0.1582  0.3321  1
  S  S6  4  0.1270  0.2344  0.0681  1
  S  S7  4  0.3309  0.7176  0.5091  1
  N  N8  4  0.2086  0.6961  0.7236  1
  N  N9  4  0.3792  0.7133  0.8983  1
  N  N10  4  0.3954  0.2084  0.6693  1
]