data_KScPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   4.69
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScPd2
_chemical_formula_sum   'K1 Sc1 Pd2'
_cell_volume   80.54
_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
  Sc  Sc3  1  0.0  0.35  0.43  1.0
  Pd  Pd1  1  0.77  0.0  0.43  1.0
  Pd  Pd2  1  0.77  0.35  0.0  1.0

data_KScPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.69
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScPd2
_chemical_formula_sum   'K1 Sc1 Pd2'
_cell_volume   80.54
_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
  Sc  Sc1  1  0.0  0.35  0.43  1.0
  Pd  Pd2  1  0.77  0.0  0.43  1.0
  Pd  Pd3  1  0.77  0.35  0.0  1.0

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