data_KHgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.19
_cell_angle_alpha   99.19
_cell_angle_beta   99.19
_cell_angle_gamma   37.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgPd2
_chemical_formula_sum   'K1 Hg1 Pd2'
_cell_volume   93.16
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.21  0.0  0.05  1.0
  Pd  Pd2  1  0.51  0.0  0.12  1.0
  Pd  Pd3  1  0.9  0.0  0.98  1.0

data_KHgPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.0
_cell_length_c   6.19
_cell_angle_alpha   99.19
_cell_angle_beta   90.0
_cell_angle_gamma   108.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHgPd2
_chemical_formula_sum   'K1 Hg1 Pd2'
_cell_volume   93.16
_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
  Hg  Hg1  1  0.0  0.79  0.95  1.0
  Pd  Pd2  1  0.0  0.1  0.02  1.0
  Pd  Pd3  1  0.0  0.49  0.88  1.0

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