data_CrFe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe2Ir
_chemical_formula_sum   'Cr1 Fe2 Ir1'
_cell_volume   49.56
_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
  Cr  Cr0  1  0.0  0.0  0.83  1.0
  Fe  Fe1  1  0.4  0.4  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.43  1.0
  Ir  Ir3  1  0.4  0.4  0.16  1.0

data_CrFe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFe2Ir
_chemical_formula_sum   'Cr2 Fe4 Ir2'
_cell_volume   99.12
_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
  Cr  Cr0  2  0.0  0.0  0.83  1.0
  Fe  Fe1  2  0.0  0.0  0.43  1.0
  Fe  Fe2  2  0.4  0.0  0.0  1.0
  Ir  Ir3  2  0.4  0.0  0.16  1.0

Cr Fe Fe Ir
CrFe2Ir crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a 5-coordinate geometry to one Fe(2) and four equivalent Fe(1) atoms. The Cr(1)-Fe(2) bond length is 2.46 Å. There are a spread of Cr(1)-Fe(1) bond distances ranging from 1.95-2.61 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to four equivalent Cr(1) and one Ir(1) atom. The Fe(1)-Ir(1) bond length is 1.00 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Fe(2), and four equivalent Ir(1) atoms. All Fe(2)-Fe(2) bond lengths are 2.81 Å. There are a spread of Fe(2)-Ir(1) bond distances ranging from 2.35-2.92 Å. In the third Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent Fe(2), and four equivalent Ir(1) atoms. The Fe(2)-Cr(1) bond length is 2.46 Å. There are a spread of Fe(2)-Ir(1) bond distances ranging from 2.35-2.92 Å. Ir(1) is bonded in a single-bond geometry to one Fe(1) and four Fe(2,2) atoms.