data_[K1Fe1Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3218]
_cell_length_b [3.3218]
_cell_length_c [7.8294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [KFeHg]
_chemical_formula_sum '[K1 Fe1 Hg1]'
_cell_volume [74.8184]
_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  0.6702  1
  Fe  Fe1  1  0.0000  0.0000  0.0365  1
  Hg  Hg2  1  0.3333  0.6667  0.2930  1
]