data_Fe2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2IrSe
_chemical_formula_sum   'Fe2 Ir1 Se1'
_cell_volume   54.92
_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  0.37  0.37  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.75  1.0
  Ir  Ir2  1  0.37  0.37  0.32  1.0
  Se  Se3  1  0.0  0.0  0.95  1.0

data_Fe2IrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2IrSe
_chemical_formula_sum   'Fe4 Ir2 Se2'
_cell_volume   109.83
_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  0.75  1.0
  Fe  Fe1  2  0.37  0.0  0.0  1.0
  Ir  Ir2  2  0.37  0.0  0.32  1.0
  Se  Se3  2  0.0  0.0  0.95  1.0

Fe Fe Ir Se
Fe Fe Ir Se 0 3 o o - 0 2 o o o 1 3 o o o 2 3 o o - 2 2 + o o 2 2 o + o 
Fe2IrSe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Fe2IrSe clusters. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one Ir(1) and one Se(1) atom. The Fe(1)-Ir(1) bond length is 2.35 Å. The Fe(1)-Se(1) bond length is 1.47 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Se(1) atom. The Fe(2)-Se(1) bond length is 1.51 Å. Ir(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. Se(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Fe(2) atom.