data_In2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   133.53
_cell_angle_beta   133.53
_cell_angle_gamma   67.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReIr
_chemical_formula_sum   'In2 Re1 Ir1'
_cell_volume   70.54
_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  0.0  0.03  0.14  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.27  1.0
  Ir  Ir2  1  0.03  0.0  0.14  1.0

data_In2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.15
_cell_angle_alpha   113.23
_cell_angle_beta   113.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReIr
_chemical_formula_sum   'In2 Re1 Ir1'
_cell_volume   70.54
_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  0.0  0.0  0.0  1.0
  In  In1  1  0.89  0.03  0.89  1.0
  Re  Re2  1  0.73  0.0  0.73  1.0
  Ir  Ir3  1  0.86  0.0  0.89  1.0

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