data_K2HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   4.47
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   91.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HgPd
_chemical_formula_sum   'K2 Hg1 Pd1'
_cell_volume   127.84
_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  K1  1  0.6  0.23  0.58  1.0
  K  K2  1  0.63  0.23  0.82  1.0
  Hg  Hg0  1  0.91  0.0  0.2  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_K2HgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.47
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   91.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HgPd
_chemical_formula_sum   'K2 Hg1 Pd1'
_cell_volume   127.84
_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  0.6  0.23  0.58  1.0
  K  K1  1  0.63  0.23  0.82  1.0
  Hg  Hg2  1  0.91  0.0  0.2  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

K K Hg Pd
K K Hg Pd 0 1 o o o 1 3 + o + 2 3 + o o 