data_Ag2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   144.6
_cell_angle_beta   129.89
_cell_angle_gamma   62.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2PPd
_chemical_formula_sum   'Ag2 P1 Pd1'
_cell_volume   67.08
_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
  Ag  Ag0  1  0.0  0.0  0.02  1.0
  Ag  Ag1  1  0.62  0.0  0.53  1.0
  P  P2  1  0.0  0.0  0.78  1.0
  Pd  Pd3  1  0.0  0.26  0.91  1.0

data_Ag2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.53
_cell_length_c   5.34
_cell_angle_alpha   115.05
_cell_angle_beta   107.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2PPd
_chemical_formula_sum   'Ag2 P1 Pd1'
_cell_volume   67.08
_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
  Ag  Ag0  1  0.09  0.47  0.09  1.0
  Ag  Ag1  1  0.98  0.98  0.98  1.0
  P  P2  1  0.22  0.22  0.22  1.0
  Pd  Pd3  1  0.09  0.35  0.35  1.0

Ag Ag P Pd
Ag Ag P Pd 0 2 o o - 1 3 + o o 1 2 + o o 2 3 o o o 