data_HgPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   145.0
_cell_angle_beta   129.93
_cell_angle_gamma   62.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPd2Au
_chemical_formula_sum   'Hg1 Pd2 Au1'
_cell_volume   70.29
_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  Hg1  1  0.64  0.0  0.31  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.3  0.32  1.0
  Au  Au0  1  0.0  0.0  0.67  1.0

data_HgPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.61
_cell_length_c   5.45
_cell_angle_alpha   115.04
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPd2Au
_chemical_formula_sum   'Hg1 Pd2 Au1'
_cell_volume   70.29
_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  0.31  0.67  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.7  0.02  0.02  1.0
  Au  Au3  1  0.0  0.67  0.67  1.0

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