data_ReSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.05
_cell_angle_alpha   104.69
_cell_angle_beta   104.69
_cell_angle_gamma   109.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSn2Ir
_chemical_formula_sum   'Re1 Sn2 Ir1'
_cell_volume   74.45
_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  Re1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.89  0.18  0.37  1.0
  Sn  Sn3  1  0.89  0.82  0.37  1.0
  Ir  Ir0  1  0.11  0.0  0.0  1.0

data_ReSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   109.11
_cell_angle_beta   104.69
_cell_angle_gamma   104.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSn2Ir
_chemical_formula_sum   'Re1 Sn2 Ir1'
_cell_volume   74.45
_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  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.37  0.89  0.18  1.0
  Sn  Sn2  1  0.37  0.89  0.82  1.0
  Ir  Ir3  1  0.0  0.11  0.0  1.0

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