data_ReIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   119.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2
_chemical_formula_sum   'Re2 Ir4'
_cell_volume   94.59
_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  Re4  1  0.0  0.0  0.27  1.0
  Re  Re5  1  0.0  0.0  0.81  1.0
  Ir  Ir0  1  0.18  0.88  0.0  1.0
  Ir  Ir1  1  0.18  0.12  0.54  1.0
  Ir  Ir2  1  0.88  0.93  0.0  1.0
  Ir  Ir3  1  0.88  0.18  0.54  1.0

data_ReIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   119.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2
_chemical_formula_sum   'Re2 Ir4'
_cell_volume   94.59
_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  Re0  1  0.27  0.27  0.27  1.0
  Re  Re1  1  0.81  0.81  0.81  1.0
  Ir  Ir2  1  0.12  0.07  -0.0  1.0
  Ir  Ir3  1  0.36  0.42  0.54  1.0
  Ir  Ir4  1  0.66  0.36  0.54  1.0
  Ir  Ir5  1  0.82  0.12  -0.0  1.0

Re Re Ir Ir Ir Ir
Re Re Ir Ir Ir Ir 0 4 - - o 0 3 o o o 0 5 - o o 1 4 - - + 1 2 o - + 1 5 - o o 2 4 - o o 3 5 - o o 