data_Hg2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   7.17
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   33.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Pd
_chemical_formula_sum   'Hg4 Pd2'
_cell_volume   122.55
_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
  Hg  Hg0  1  0.01  0.0  0.84  1.0
  Hg  Hg1  1  0.8  0.0  0.92  1.0
  Hg  Hg2  1  0.67  0.0  0.44  1.0
  Hg  Hg3  1  0.56  0.0  0.85  1.0
  Pd  Pd4  1  0.58  0.0  0.1  1.0
  Pd  Pd5  1  0.79  0.0  0.9  1.0

data_Hg2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.63
_cell_length_c   7.17
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   106.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Pd
_chemical_formula_sum   'Hg4 Pd2'
_cell_volume   122.55
_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
  Hg  Hg0  1  0.0  0.2  0.08  1.0
  Hg  Hg1  1  0.0  0.33  0.56  1.0
  Hg  Hg2  1  0.0  0.44  0.15  1.0
  Hg  Hg3  1  0.0  0.99  0.16  1.0
  Pd  Pd4  1  0.0  0.21  0.1  1.0
  Pd  Pd5  1  0.0  0.42  0.9  1.0

Hg Hg Hg Hg Pd Pd
Hg Hg Hg Hg Pd Pd 0 5 - o o 0 1 - o o 0 2 - o o 1 5 o o o 1 2 o o o 1 3 o o o 1 4 o o + 2 4 o o o 2 3 o o o 2 2 + - o 2 5 o o o 3 5 o o o 3 4 o o + 4 5 o o - 