data_Fe4BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4BIr
_chemical_formula_sum   'Fe4 B1 Ir1'
_cell_volume   66.18
_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
  Fe  Fe1  1  0.02  0.02  0.4  1.0
  Fe  Fe2  1  0.02  0.4  0.02  1.0
  Fe  Fe3  1  0.4  0.02  0.02  1.0
  Fe  Fe4  1  0.4  0.4  0.4  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir5  1  0.82  0.82  0.82  1.0

data_Fe4BIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4BIr
_chemical_formula_sum   'Fe12 B3 Ir3'
_cell_volume   198.53
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.08  0.54  0.52  1.0
  Fe  Fe1  3  0.0  0.0  0.6  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.18  1.0

Fe Fe Fe Fe B Ir
Fe4IrB crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to three equivalent Fe(2), one Ir(1), and one B(1) atom. There are two shorter (2.45 Å) and one longer (3.02 Å) Fe(1)-Fe(2) bond length. The Fe(1)-Ir(1) bond length is 1.62 Å. The Fe(1)-B(1) bond length is 1.91 Å. In the second Fe site, Fe(2) is bonded in a 15-coordinate geometry to nine equivalent Fe(1), three equivalent Ir(1), and three equivalent B(1) atoms. All Fe(2)-Ir(1) bond lengths are 2.77 Å. All Fe(2)-B(1) bond lengths are 2.73 Å. Ir(1) is bonded to three equivalent Fe(1), three equivalent Fe(2), and one B(1) atom to form distorted corner-sharing IrFe6B trigonal pyramids. The Ir(1)-B(1) bond length is 2.05 Å. B(1) is bonded in a 4-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one Ir(1) atom.