data_KLiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   4.59
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiPd2
_chemical_formula_sum   'K1 Li1 Pd2'
_cell_volume   85.04
_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  0.3  0.12  1.0
  Li  Li1  1  0.3  0.0  0.23  1.0
  Pd  Pd2  1  0.48  0.3  0.12  1.0
  Pd  Pd3  1  1.0  0.0  0.93  1.0

data_KLiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.59
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiPd2
_chemical_formula_sum   'K1 Li1 Pd2'
_cell_volume   85.04
_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  0.3  0.12  1.0
  Li  Li1  1  0.3  0.0  0.23  1.0
  Pd  Pd2  1  0.48  0.3  0.12  1.0
  Pd  Pd3  1  1.0  0.0  0.93  1.0

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