data_Re2HgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   135.73
_cell_angle_beta   127.77
_cell_angle_gamma   70.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgPd
_chemical_formula_sum   'Re2 Hg1 Pd1'
_cell_volume   66.96
_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
  Re  Re2  1  0.88  0.0  0.21  1.0
  Re  Re3  1  0.0  0.0  0.85  1.0
  Hg  Hg0  1  0.88  0.0  0.01  1.0
  Pd  Pd1  1  0.0  0.0  0.12  1.0

data_Re2HgPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.39
_cell_length_c   4.98
_cell_angle_alpha   116.11
_cell_angle_beta   112.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgPd
_chemical_formula_sum   'Re2 Hg1 Pd1'
_cell_volume   66.96
_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
  Re  Re0  1  0.15  0.15  0.15  1.0
  Re  Re1  1  0.67  0.79  0.67  1.0
  Hg  Hg2  1  0.87  0.99  0.87  1.0
  Pd  Pd3  1  0.88  0.88  0.88  1.0

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