data_ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.92
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr
_chemical_formula_sum   'Re2 Ir2'
_cell_volume   58.87
_cell_formula_units_Z   2
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  0.0  0.0  0.73  1.0
  Re  Re3  1  0.36  0.96  0.78  1.0
  Ir  Ir0  1  0.0  0.0  0.49  1.0
  Ir  Ir1  1  0.36  0.96  0.03  1.0

data_ReIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.73
_cell_length_b   3.92
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ReIr
_chemical_formula_sum   'Re2 Ir2'
_cell_volume   58.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.48  0.53  1.0
  Ir  Ir1  2  0.18  0.48  0.77  1.0

Re Re Ir Ir