data_ReSbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.47
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSbIr2
_chemical_formula_sum   'Re1 Sb1 Ir2'
_cell_volume   65.03
_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  Re2  1  0.59  0.0  0.28  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.23  0.28  1.0
  Ir  Ir1  1  0.59  0.23  0.0  1.0

data_ReSbIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.47
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSbIr2
_chemical_formula_sum   'Re1 Sb1 Ir2'
_cell_volume   65.03
_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  0.59  0.0  0.28  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.23  0.28  1.0
  Ir  Ir3  1  0.59  0.23  -0.0  1.0

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