data_KMo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo2Pd
_chemical_formula_sum   'K1 Mo2 Pd1'
_cell_volume   78.16
_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  0.65  1.0
  Mo  Mo1  1  0.65  0.0  0.44  1.0
  Mo  Mo2  1  0.0  0.0  0.51  1.0
  Pd  Pd3  1  0.65  0.0  0.36  1.0

data_KMo2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo2Pd
_chemical_formula_sum   'K1 Mo2 Pd1'
_cell_volume   78.16
_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  0.65  1.0
  Mo  Mo1  1  0.0  0.0  0.51  1.0
  Mo  Mo2  1  0.65  0.0  0.44  1.0
  Pd  Pd3  1  0.65  0.0  0.36  1.0

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