data_Cr2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2IrSe
_chemical_formula_sum   'Cr2 Ir1 Se1'
_cell_volume   55.41
_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  0.48  0.48  0.32  1.0
  Cr  Cr1  1  0.0  0.0  0.53  1.0
  Ir  Ir2  1  0.48  0.48  0.93  1.0
  Se  Se3  1  0.0  0.0  0.03  1.0

data_Cr2IrSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2IrSe
_chemical_formula_sum   'Cr4 Ir2 Se2'
_cell_volume   110.81
_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  0.53  1.0
  Cr  Cr1  2  0.48  0.0  0.32  1.0
  Ir  Ir2  2  0.48  0.0  0.93  1.0
  Se  Se3  2  0.0  0.0  0.03  1.0

Cr Cr Ir Se
Cr2IrSe crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 9-coordinate geometry to four equivalent Cr(2), one Ir(1), and four equivalent Se(1) atoms. There are a spread of Cr(1)-Cr(2) bond distances ranging from 2.42-2.56 Å. The Cr(1)-Ir(1) bond length is 2.43 Å. There are a spread of Cr(1)-Se(1) bond distances ranging from 2.69-2.82 Å. In the second Cr site, Cr(2) is bonded in a 14-coordinate geometry to four equivalent Cr(1), four equivalent Cr(2), four equivalent Ir(1), and two equivalent Se(1) atoms. All Cr(2)-Cr(2) bond lengths are 2.96 Å. There are a spread of Cr(2)-Ir(1) bond distances ranging from 3.24-3.35 Å. There is one shorter (3.15 Å) and one longer (3.18 Å) Cr(2)-Se(1) bond length. Ir(1) is bonded in a 5-coordinate geometry to one Cr(1), four equivalent Cr(2), and four equivalent Se(1) atoms. There are a spread of Ir(1)-Se(1) bond distances ranging from 2.11-2.27 Å. Se(1) is bonded in a 4-coordinate geometry to two equivalent Cr(2), four equivalent Cr(1), and four equivalent Ir(1) atoms.