data_SrIn4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn4Ir
_chemical_formula_sum   'Sr1 In4 Ir1'
_cell_volume   150.87
_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
  Sr  Sr5  1  0.0  0.0  0.0  1.0
  In  In0  1  0.27  0.27  0.18  1.0
  In  In1  1  0.27  0.18  0.27  1.0
  In  In2  1  0.18  0.27  0.27  1.0
  In  In3  1  0.18  0.18  0.18  1.0
  Ir  Ir4  1  0.34  0.34  0.34  1.0

data_SrIn4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   14.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrIn4Ir
_chemical_formula_sum   'Sr3 In12 Ir3'
_cell_volume   452.62
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  In  In1  9  0.06  0.03  0.76  1.0
  In  In2  3  0.0  0.0  0.82  1.0
  Ir  Ir3  3  0.0  0.0  0.66  1.0

Sr In In In In Ir
Sr In In In In Ir 0 3 o - o 0 3 o o - 0 3 o o o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
SrIrIn4 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1) and one In(2) atom. All Sr(1)-Ir(1) bond lengths are 3.45 Å. The Sr(1)-In(2) bond length is 2.59 Å. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent In(1) atoms. All Ir(1)-In(1) bond lengths are 1.45 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one Ir(1), one In(2), and two equivalent In(1) atoms. The In(1)-In(2) bond length is 1.00 Å. Both In(1)-In(1) bond lengths are 0.58 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one Sr(1) and three equivalent In(1) atoms.