data_KHfHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   140.02
_cell_angle_beta   140.02
_cell_angle_gamma   57.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfHg2
_chemical_formula_sum   'K1 Hf1 Hg2'
_cell_volume   106.46
_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  K3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.18  0.0  0.79  1.0
  Hg  Hg1  1  0.0  0.0  0.59  1.0
  Hg  Hg2  1  0.0  0.18  0.79  1.0

data_KHfHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.38
_cell_angle_alpha   109.99
_cell_angle_beta   109.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfHg2
_chemical_formula_sum   'K1 Hf1 Hg2'
_cell_volume   106.46
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.79  0.61  0.61  1.0
  Hg  Hg2  1  0.59  0.59  0.59  1.0
  Hg  Hg3  1  0.61  0.79  0.61  1.0

K Hf Hg Hg