data_Hg3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Pd
_chemical_formula_sum   'Hg3 Pd1'
_cell_volume   89.04
_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  0.65  0.95  0.1  1.0
  Hg  Hg1  1  0.65  0.95  0.35  1.0
  Hg  Hg2  1  0.0  0.0  0.73  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Hg3Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   9.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Pd
_chemical_formula_sum   'Hg3 Pd1'
_cell_volume   89.04
_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  0.0  0.0  0.73  1.0
  Hg  Hg1  1  0.65  0.95  0.1  1.0
  Hg  Hg2  1  0.65  0.95  0.35  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Hg Hg Hg Pd
Hg Hg Hg Pd 0 3 + + o 0 1 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o + 