data_Fe5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   96.39
_cell_angle_beta   96.39
_cell_angle_gamma   141.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Ir3
_chemical_formula_sum   'Fe10 Ir6'
_cell_volume   200.14
_cell_formula_units_Z   2
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  0.64  0.16  1.0
  Fe  Fe1  1  0.64  0.0  0.16  1.0
  Fe  Fe2  1  0.24  0.3  0.0  1.0
  Fe  Fe3  1  0.4  0.35  0.32  1.0
  Fe  Fe4  1  0.6  0.35  0.0  1.0
  Fe  Fe5  1  0.04  0.3  0.32  1.0
  Fe  Fe6  1  0.94  0.6  0.0  1.0
  Fe  Fe7  1  0.7  0.04  0.32  1.0
  Fe  Fe8  1  0.35  0.6  0.32  1.0
  Fe  Fe9  1  0.3  0.04  0.0  1.0
  Ir  Ir10  1  0.0  0.0  0.16  1.0
  Ir  Ir11  1  0.0  0.0  0.48  1.0
  Ir  Ir12  1  0.68  0.96  0.32  1.0
  Ir  Ir13  1  0.96  0.68  0.0  1.0
  Ir  Ir14  1  0.68  0.32  0.0  1.0
  Ir  Ir15  1  0.96  0.32  0.32  1.0

data_Fe5Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   83.61
_cell_angle_beta   70.51
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Ir3
_chemical_formula_sum   'Fe10 Ir6'
_cell_volume   200.14
_cell_formula_units_Z   2
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  0.64  0.84  1.0
  Fe  Fe1  1  0.04  0.26  0.0  1.0
  Fe  Fe2  1  0.04  0.67  0.68  1.0
  Fe  Fe3  1  0.3  0.74  0.68  1.0
  Fe  Fe4  1  0.3  0.95  0.0  1.0
  Fe  Fe5  1  0.35  0.05  0.68  1.0
  Fe  Fe6  1  0.35  0.26  0.0  1.0
  Fe  Fe7  1  0.6  0.33  0.0  1.0
  Fe  Fe8  1  0.6  0.74  0.68  1.0
  Fe  Fe9  1  0.64  0.36  0.84  1.0
  Ir  Ir10  1  0.0  0.0  0.52  1.0
  Ir  Ir11  1  0.0  0.0  0.84  1.0
  Ir  Ir12  1  0.32  0.64  0.68  1.0
  Ir  Ir13  1  0.32  0.36  0.0  1.0
  Ir  Ir14  1  0.68  0.27  0.0  1.0
  Ir  Ir15  1  0.96  0.73  0.68  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ir Ir Ir Ir Ir Ir
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Ir Ir Ir Ir Ir Ir 0 6 - o o 0 13 - o o 1 12 o - o 1 7 o o o 2 10 o o o 2 9 o o o 2 4 o o o 2 3 o o o 3 10 o o o 3 5 o o o 3 8 o o o 3 11 o o o 4 14 o o o 4 9 o o o 5 15 - o o 5 8 o o o 5 10 o o o 5 11 o o o 6 13 o o o 7 12 o - o 7 11 + o o 8 15 - o o 8 12 o o o 9 13 - - o 9 14 o o o 9 10 o o o 10 13 - - o 10 11 o o o 11 12 - - o 