data_Re2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   4.88
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   97.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgAu
_chemical_formula_sum   'Re2 Hg1 Au1'
_cell_volume   68.6
_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  0.14  0.44  0.87  1.0
  Re  Re3  1  0.91  0.44  0.25  1.0
  Hg  Hg1  1  0.02  0.0  0.56  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Re2HgAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.88
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   97.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2HgAu
_chemical_formula_sum   'Re2 Hg1 Au1'
_cell_volume   68.6
_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  0.14  0.44  0.87  1.0
  Re  Re1  1  0.91  0.44  0.25  1.0
  Hg  Hg2  1  0.02  0.0  0.56  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

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