data_ReHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   5.09
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgAu2
_chemical_formula_sum   'Re1 Hg1 Au2'
_cell_volume   72.66
_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  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.4  0.55  0.0  1.0
  Au  Au0  1  0.0  0.55  0.55  1.0
  Au  Au1  1  0.4  0.0  0.55  1.0

data_ReHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.09
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgAu2
_chemical_formula_sum   'Re1 Hg1 Au2'
_cell_volume   72.66
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.4  0.55  0.0  1.0
  Au  Au2  1  -0.0  0.55  0.55  1.0
  Au  Au3  1  0.4  0.0  0.55  1.0

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