data_K2TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.98
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   97.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiPd
_chemical_formula_sum   'K2 Ti1 Pd1'
_cell_volume   105.69
_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  0.36  0.99  0.04  1.0
  K  K1  1  0.1  0.99  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.23  0.0  0.75  1.0

data_K2TiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.55
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TiPd
_chemical_formula_sum   'K2 Ti1 Pd1'
_cell_volume   105.69
_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  0.64  0.96  0.01  1.0
  K  K1  1  0.9  0.54  0.01  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.77  0.25  0.0  1.0

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