data_KPd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   153.5
_cell_angle_beta   126.69
_cell_angle_gamma   60.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPd2Ru
_chemical_formula_sum   'K1 Pd2 Ru1'
_cell_volume   79.42
_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
  Pd  Pd1  1  0.0  0.72  0.24  1.0
  Pd  Pd2  1  0.39  0.0  0.01  1.0
  Ru  Ru3  1  0.0  0.0  0.24  1.0

data_KPd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.45
_cell_length_c   6.07
_cell_angle_alpha   116.66
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPd2Ru
_chemical_formula_sum   'K1 Pd2 Ru1'
_cell_volume   79.42
_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
  Pd  Pd1  1  0.39  0.99  0.39  1.0
  Ru  Ru2  1  0.76  0.76  0.76  1.0
  Pd  Pd3  1  0.76  0.49  0.49  1.0

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