data_ReIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   152.67
_cell_angle_beta   133.55
_cell_angle_gamma   54.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Au
_chemical_formula_sum   'Re1 Ir2 Au1'
_cell_volume   64.91
_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  0.45  1.0
  Ir  Ir1  1  0.0  0.0  0.99  1.0
  Ir  Ir2  1  0.0  0.29  0.44  1.0
  Au  Au0  1  0.37  0.0  0.76  1.0

data_ReIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.58
_cell_length_c   5.81
_cell_angle_alpha   113.23
_cell_angle_beta   103.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Au
_chemical_formula_sum   'Re1 Ir2 Au1'
_cell_volume   64.91
_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  0.55  0.55  0.55  1.0
  Ir  Ir1  1  0.01  0.01  0.01  1.0
  Ir  Ir2  1  0.56  0.85  0.85  1.0
  Au  Au3  1  0.62  0.24  0.62  1.0

Re Ir Ir Au