data_CrIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIn2Ir
_chemical_formula_sum   'Cr1 In2 Ir1'
_cell_volume   67.72
_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  0.0  1.0
  In  In1  1  0.58  0.58  0.69  1.0
  In  In2  1  0.58  0.58  0.12  1.0
  Ir  Ir3  1  0.0  0.0  0.41  1.0

data_CrIn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrIn2Ir
_chemical_formula_sum   'Cr2 In4 Ir2'
_cell_volume   135.44
_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  0.0  1.0
  In  In1  2  0.08  0.5  0.12  1.0
  In  In2  2  0.08  0.5  0.69  1.0
  Ir  Ir3  2  0.0  0.0  0.41  1.0

Cr In In Ir
Cr In In Ir 0 2 - - o 0 2 - o o 0 2 o - o 0 1 o o - 0 1 o - - 0 1 - o - 0 1 - - - 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o + 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
CrIrIn2 crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a 3-coordinate geometry to one Ir(1), three equivalent In(2), and four equivalent In(1) atoms. The Cr(1)-Ir(1) bond length is 2.76 Å. There is one shorter (2.05 Å) and two longer (2.39 Å) Cr(1)-In(2) bond lengths. There are a spread of Cr(1)-In(1) bond distances ranging from 2.81-3.31 Å. Ir(1) is bonded in a 13-coordinate geometry to one Cr(1), four equivalent Ir(1), four equivalent In(1), and four equivalent In(2) atoms. All Ir(1)-Ir(1) bond lengths are 3.15 Å. There are a spread of Ir(1)-In(1) bond distances ranging from 2.73-3.24 Å. There are a spread of Ir(1)-In(2) bond distances ranging from 2.73-3.24 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 13-coordinate geometry to four equivalent Cr(1), four equivalent Ir(1), one In(2), and four equivalent In(1) atoms. The In(1)-In(2) bond length is 2.87 Å. All In(1)-In(1) bond lengths are 3.15 Å. In the second In site, In(2) is bonded in a 1-coordinate geometry to three equivalent Cr(1), four equivalent Ir(1), and one In(1) atom.