data_PaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaPd
_chemical_formula_sum   'Pa2 Pd2'
_cell_volume   105.12
_cell_formula_units_Z   2
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
  Pa  Pa0  1  0.26  0.31  0.48  1.0
  Pa  Pa1  1  0.0  0.61  0.45  1.0
  Pd  Pd2  1  0.26  0.31  0.45  1.0
  Pd  Pd3  1  0.0  0.61  0.48  1.0

data_PaPd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PaPd
_chemical_formula_sum   'Pa2 Pd2'
_cell_volume   105.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Pa  Pa0  2  0.13  0.85  0.02  1.0
  Pd  Pd1  2  0.13  0.85  0.98  1.0

Pa Pa Pd Pd
Pa Pa Pd Pd 0 2 o o o 1 3 o o o 