data_In2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   2.91
_cell_angle_alpha   104.38
_cell_angle_beta   104.38
_cell_angle_gamma   113.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReIr
_chemical_formula_sum   'In2 Re1 Ir1'
_cell_volume   71.54
_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
  In  In0  1  0.84  0.29  0.3  1.0
  In  In1  1  0.84  0.71  0.3  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.01  0.0  0.0  1.0

data_In2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.37
_cell_length_c   5.48
_cell_angle_alpha   118.7
_cell_angle_beta   104.38
_cell_angle_gamma   92.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReIr
_chemical_formula_sum   'In2 Re1 Ir1'
_cell_volume   71.54
_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
  In  In0  1  0.01  0.71  0.55  1.0
  In  In1  1  0.59  0.29  0.13  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.01  1.0

In In Re Ir
In In Re Ir 0 1 o o o 0 3 + o o 0 2 + o o 1 3 + + o 1 3 + + + 1 2 + + o 1 2 + + + 2 3 o o o 