data_FeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   161.53
_cell_angle_beta   161.53
_cell_angle_gamma   26.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr2
_chemical_formula_sum   'Fe4 Ir8'
_cell_volume   165.28
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.0  0.0  0.91  1.0
  Fe  Fe1  1  0.0  0.0  0.09  1.0
  Fe  Fe2  1  0.0  0.9  0.67  1.0
  Fe  Fe3  1  0.0  0.9  0.84  1.0
  Ir  Ir4  1  0.0  0.0  0.73  1.0
  Ir  Ir5  1  0.0  0.0  0.28  1.0
  Ir  Ir6  1  0.0  0.9  0.48  1.0
  Ir  Ir7  1  0.0  0.9  0.02  1.0
  Ir  Ir8  1  0.0  0.0  0.57  1.0
  Ir  Ir9  1  0.0  0.0  0.43  1.0
  Ir  Ir10  1  0.9  0.0  0.82  1.0
  Ir  Ir11  1  0.9  0.0  0.68  1.0

data_FeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   11.81
_cell_angle_alpha   99.23
_cell_angle_beta   99.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeIr2
_chemical_formula_sum   'Fe4 Ir8'
_cell_volume   165.28
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.09  0.09  0.09  1.0
  Fe  Fe1  1  0.77  0.67  0.77  1.0
  Fe  Fe2  1  0.91  0.91  0.91  1.0
  Fe  Fe3  1  0.94  0.84  0.94  1.0
  Ir  Ir4  1  0.13  0.02  0.13  1.0
  Ir  Ir5  1  0.28  0.28  0.28  1.0
  Ir  Ir6  1  0.43  0.43  0.43  1.0
  Ir  Ir7  1  0.57  0.57  0.57  1.0
  Ir  Ir8  1  0.59  0.48  0.59  1.0
  Ir  Ir9  1  0.68  0.79  0.79  1.0
  Ir  Ir10  1  0.73  0.73  0.73  1.0
  Ir  Ir11  1  0.82  0.92  0.92  1.0

Fe Fe Fe Fe Ir Ir Ir Ir Ir Ir Ir Ir