data_ReNiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   5.02
_cell_angle_alpha   98.78
_cell_angle_beta   98.78
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNiAu2
_chemical_formula_sum   'Re1 Ni1 Au2'
_cell_volume   62.08
_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  0.73  0.0  0.33  1.0
  Ni  Ni2  1  0.11  0.0  0.35  1.0
  Au  Au0  1  0.04  0.0  0.08  1.0
  Au  Au1  1  0.62  0.0  0.68  1.0

data_ReNiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.77
_cell_length_c   5.02
_cell_angle_alpha   98.78
_cell_angle_beta   90.0
_cell_angle_gamma   106.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNiAu2
_chemical_formula_sum   'Re1 Ni1 Au2'
_cell_volume   62.08
_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  0.27  0.67  1.0
  Ni  Ni1  1  0.0  0.89  0.65  1.0
  Au  Au2  1  0.0  0.38  0.32  1.0
  Au  Au3  1  0.0  0.96  0.92  1.0

Re Ni Au Au
Re Ni Au Au 0 3 o o o 0 2 + o o 0 1 + o o 1 2 o o o 