data_InGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGe2Ir
_chemical_formula_sum   'In1 Ge2 Ir1'
_cell_volume   72.25
_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
  In  In2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.65  0.65  0.65  1.0
  Ge  Ge1  1  0.96  0.96  0.96  1.0
  Ir  Ir3  1  0.31  0.31  0.31  1.0

data_InGe2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InGe2Ir
_chemical_formula_sum   'In3 Ge6 Ir3'
_cell_volume   216.74
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  In  In0  3  0.0  0.0  0.0  1.0
  Ge  Ge1  3  0.0  0.0  0.04  1.0
  Ge  Ge2  3  0.0  0.0  0.35  1.0
  Ir  Ir3  3  0.0  0.0  0.69  1.0

In Ge Ge Ir
In Ge Ge Ir 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + o 2 3 + o + 2 3 o + + 
IrInGe2 crystallizes in the trigonal R3m space group. Ir(1) is bonded in a distorted q6 geometry to four equivalent In(1), three equivalent Ge(1), and three equivalent Ge(2) atoms. There are three shorter (2.72 Å) and one longer (3.50 Å) Ir(1)-In(1) bond length. All Ir(1)-Ge(1) bond lengths are 2.70 Å. All Ir(1)-Ge(2) bond lengths are 2.70 Å. In(1) is bonded in a single-bond geometry to four equivalent Ir(1), one Ge(2), and three equivalent Ge(1) atoms. The In(1)-Ge(2) bond length is 0.47 Å. All In(1)-Ge(1) bond lengths are 2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 9-coordinate geometry to three equivalent Ir(1), three equivalent In(1), and three equivalent Ge(2) atoms. All Ge(1)-Ge(2) bond lengths are 2.72 Å. In the second Ge site, Ge(2) is bonded in a single-bond geometry to three equivalent Ir(1), one In(1), and three equivalent Ge(1) atoms.