data_FeMoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMoIr2
_chemical_formula_sum   'Fe1 Mo1 Ir2'
_cell_volume   57.1
_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  Fe0  1  0.0  0.0  0.18  1.0
  Mo  Mo3  1  0.61  0.61  0.86  1.0
  Ir  Ir1  1  0.61  0.61  0.34  1.0
  Ir  Ir2  1  0.0  0.0  0.39  1.0

data_FeMoIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeMoIr2
_chemical_formula_sum   'Fe2 Mo2 Ir4'
_cell_volume   114.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.18  1.0
  Mo  Mo1  2  0.11  0.5  0.86  1.0
  Ir  Ir2  2  0.0  0.0  0.39  1.0
  Ir  Ir3  2  0.11  0.5  0.34  1.0

Fe Mo Ir Ir
Fe Mo Ir Ir 0 3 o o o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 2 - - o 1 1 + o o 1 1 o + o 1 3 + + o 1 2 o o o 1 2 o o + 2 3 + + o 
MoFeIr2 crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 1-coordinate geometry to one Fe(1) and two equivalent Ir(1) atoms. The Mo(1)-Fe(1) bond length is 2.49 Å. There is one shorter (2.62 Å) and one longer (2.88 Å) Mo(1)-Ir(1) bond length. Fe(1) is bonded in a single-bond geometry to one Mo(1), one Ir(2), and four equivalent Ir(1) atoms. The Fe(1)-Ir(2) bond length is 1.15 Å. There are a spread of Fe(1)-Ir(1) bond distances ranging from 1.98-2.91 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 10-coordinate geometry to two equivalent Mo(1), four equivalent Fe(1), and four equivalent Ir(2) atoms. There are a spread of Ir(1)-Ir(2) bond distances ranging from 1.80-2.79 Å. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Fe(1) and four equivalent Ir(1) atoms.