data_Hg2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   7.61
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Pd
_chemical_formula_sum   'Hg4 Pd2'
_cell_volume   150.85
_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  0.52  0.27  0.0  1.0
  Hg  Hg1  1  0.79  0.07  0.5  1.0
  Hg  Hg2  1  0.83  0.53  0.5  1.0
  Hg  Hg3  1  0.09  0.34  0.0  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.31  0.8  0.5  1.0

data_Hg2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.61
_cell_length_b   3.0
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hg2Pd
_chemical_formula_sum   'Hg4 Pd2'
_cell_volume   150.85
_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
  Hg  Hg0  1  0.09  0.0  0.34  1.0
  Hg  Hg1  1  0.52  0.0  0.27  1.0
  Hg  Hg2  1  0.79  0.5  0.07  1.0
  Hg  Hg3  1  0.83  0.5  0.53  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  Pd  Pd5  1  0.31  0.5  0.8  1.0

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