data_HgPPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.55
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   104.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPPd2
_chemical_formula_sum   'Hg1 P1 Pd2'
_cell_volume   71.12
_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
  Hg  Hg0  1  0.67  0.27  0.56  1.0
  P  P1  1  0.28  0.0  0.39  1.0
  Pd  Pd2  1  0.17  0.27  0.04  1.0
  Pd  Pd3  1  0.08  0.0  0.03  1.0

data_HgPPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.55
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   104.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPPd2
_chemical_formula_sum   'Hg1 P1 Pd2'
_cell_volume   71.12
_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
  Hg  Hg0  1  0.67  0.27  0.56  1.0
  P  P1  1  0.28  0.0  0.39  1.0
  Pd  Pd2  1  0.08  0.0  0.03  1.0
  Pd  Pd3  1  0.17  0.27  0.04  1.0

Hg P Pd Pd
Hg P Pd Pd 0 1 o o o 1 3 o o o 2 3 o o o 