data_Fe2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.64
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReIr
_chemical_formula_sum   'Fe2 Re1 Ir1'
_cell_volume   50.66
_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
  Fe  Fe0  1  0.32  0.82  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.2  1.0
  Re  Re3  1  0.0  0.0  0.05  1.0
  Ir  Ir2  1  0.32  0.82  0.56  1.0

data_Fe2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.64
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReIr
_chemical_formula_sum   'Fe2 Re1 Ir1'
_cell_volume   50.66
_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
  Fe  Fe0  1  0.0  0.0  0.2  1.0
  Fe  Fe1  1  0.32  0.82  0.07  1.0
  Re  Re2  1  0.0  0.0  0.05  1.0
  Ir  Ir3  1  0.32  0.82  0.56  1.0

Fe Fe Re Ir
Fe Fe Re Ir 0 2 o + o 0 1 o + o 0 3 o o o 0 3 o o - 1 2 o o o 1 3 o - o 1 3 - - o 2 3 o - o 2 3 o - - 3 3 + o o 