data_K2MoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   5.84
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   98.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MoPd
_chemical_formula_sum   'K2 Mo1 Pd1'
_cell_volume   89.25
_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  0.77  0.92  0.39  1.0
  K  K1  1  0.28  0.92  0.99  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.02  0.0  0.69  1.0

data_K2MoPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.44
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MoPd
_chemical_formula_sum   'K2 Mo1 Pd1'
_cell_volume   89.25
_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  0.23  0.61  0.08  1.0
  K  K1  1  0.72  0.01  0.08  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.98  0.31  0.0  1.0

K K Mo Pd
K K Mo Pd 0 3 + + o 1 2 o + + 1 3 o + o 2 3 o o - 