data_CrIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   7.28
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr
_chemical_formula_sum   'Cr12 Ir12'
_cell_volume   323.73
_cell_formula_units_Z   12
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
  Cr  Cr0  1  0.04  0.67  0.32  1.0
  Cr  Cr1  1  0.37  0.6  0.97  1.0
  Cr  Cr2  1  0.37  0.04  0.32  1.0
  Cr  Cr3  1  0.04  0.24  0.97  1.0
  Cr  Cr4  1  0.12  0.03  0.32  1.0
  Cr  Cr5  1  0.28  0.25  0.97  1.0
  Cr  Cr6  1  0.28  0.66  0.32  1.0
  Cr  Cr7  1  0.12  0.61  0.97  1.0
  Cr  Cr8  1  0.08  0.82  0.0  1.0
  Cr  Cr9  1  0.33  0.46  0.65  1.0
  Cr  Cr10  1  0.33  0.46  0.0  1.0
  Cr  Cr11  1  0.08  0.82  0.65  1.0
  Ir  Ir12  1  0.0  0.23  0.32  1.0
  Ir  Ir13  1  0.4  0.05  0.97  1.0
  Ir  Ir14  1  0.4  0.59  0.32  1.0
  Ir  Ir15  1  0.0  0.69  0.97  1.0
  Ir  Ir16  1  0.11  0.63  0.32  1.0
  Ir  Ir17  1  0.29  0.65  0.97  1.0
  Ir  Ir18  1  0.29  0.27  0.32  1.0
  Ir  Ir19  1  0.11  0.01  0.97  1.0
  Ir  Ir20  1  0.26  0.82  0.0  1.0
  Ir  Ir21  1  0.15  0.46  0.65  1.0
  Ir  Ir22  1  0.15  0.46  0.0  1.0
  Ir  Ir23  1  0.26  0.82  0.65  1.0

data_CrIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   7.28
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr
_chemical_formula_sum   'Cr12 Ir12'
_cell_volume   323.73
_cell_formula_units_Z   12
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
  Cr  Cr0  1  0.0  0.54  0.67  1.0
  Cr  Cr1  1  0.0  0.18  0.92  1.0
  Cr  Cr2  1  0.03  0.39  0.88  1.0
  Cr  Cr3  1  0.03  0.4  0.63  1.0
  Cr  Cr4  1  0.03  0.75  0.72  1.0
  Cr  Cr5  1  0.03  0.76  0.96  1.0
  Cr  Cr6  1  0.35  0.18  0.92  1.0
  Cr  Cr7  1  0.35  0.54  0.67  1.0
  Cr  Cr8  1  0.68  0.33  0.96  1.0
  Cr  Cr9  1  0.68  0.34  0.72  1.0
  Cr  Cr10  1  0.68  0.96  0.63  1.0
  Cr  Cr11  1  0.68  0.97  0.88  1.0
  Ir  Ir12  1  0.0  0.54  0.85  1.0
  Ir  Ir13  1  0.0  0.18  0.74  1.0
  Ir  Ir14  1  0.03  0.31  1.0  1.0
  Ir  Ir15  1  0.03  0.35  0.71  1.0
  Ir  Ir16  1  0.03  0.95  0.6  1.0
  Ir  Ir17  1  0.03  0.99  0.89  1.0
  Ir  Ir18  1  0.35  0.18  0.74  1.0
  Ir  Ir19  1  0.35  0.54  0.85  1.0
  Ir  Ir20  1  0.68  0.37  0.89  1.0
  Ir  Ir21  1  0.68  0.41  0.6  1.0
  Ir  Ir22  1  0.68  0.73  0.71  1.0
  Ir  Ir23  1  0.68  0.77  1.0  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir Ir