data_KTiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.25
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPd2
_chemical_formula_sum   'K1 Ti1 Pd2'
_cell_volume   83.17
_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
  Ti  Ti3  1  0.0  0.0  0.1  1.0
  Pd  Pd1  1  0.56  0.62  0.65  1.0
  Pd  Pd2  1  0.56  0.62  0.55  1.0

data_KTiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.25
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiPd2
_chemical_formula_sum   'K1 Ti1 Pd2'
_cell_volume   83.17
_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
  Ti  Ti1  1  0.0  0.0  0.1  1.0
  Pd  Pd2  1  0.56  0.62  0.55  1.0
  Pd  Pd3  1  0.56  0.62  0.65  1.0

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