data_MoPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.31
_cell_angle_alpha   90.1
_cell_angle_beta   90.1
_cell_angle_gamma   34.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPPd2
_chemical_formula_sum   'Mo1 P1 Pd2'
_cell_volume   60.29
_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
  Mo  Mo0  1  0.77  0.0  0.15  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.41  0.0  0.08  1.0
  Pd  Pd3  1  0.12  0.0  0.22  1.0

data_MoPPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.31
_cell_length_c   4.99
_cell_angle_alpha   90.1
_cell_angle_beta   107.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPPd2
_chemical_formula_sum   'Mo1 P1 Pd2'
_cell_volume   60.29
_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
  Mo  Mo0  1  0.0  0.15  0.77  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.08  0.41  1.0
  Pd  Pd3  1  0.0  0.22  0.12  1.0

Mo P Pd Pd
Mo P Pd Pd 0 1 + o o 0 2 o o o 1 3 o o o 2 3 o o o 