data_[K1Zr4Hg1C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3732]
_cell_length_b [3.3732]
_cell_length_c [16.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KZr4HgC2]
_chemical_formula_sum '[K1 Zr4 Hg1 C2]'
_cell_volume [167.3698]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.5000  1
  Zr  Zr1  2  0.0000  0.0000  0.2941  1
  Zr  Zr2  2  0.6667  0.3333  0.1477  1
  Hg  Hg3  1  0.0000  0.0000  0.0000  1
  C  C4  2  0.3333  0.6667  0.2212  1
]