data_TaReIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReIr4
_chemical_formula_sum   'Ta1 Re1 Ir4'
_cell_volume   94.85
_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
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Re  Re4  1  0.43  0.43  0.43  1.0
  Ir  Ir0  1  0.52  0.52  0.72  1.0
  Ir  Ir1  1  0.52  0.72  0.52  1.0
  Ir  Ir2  1  0.72  0.52  0.52  1.0
  Ir  Ir3  1  0.72  0.72  0.72  1.0

data_TaReIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaReIr4
_chemical_formula_sum   'Ta3 Re3 Ir12'
_cell_volume   284.56
_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
  Ta  Ta0  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.57  1.0
  Ir  Ir2  9  0.07  0.13  0.41  1.0
  Ir  Ir3  3  0.0  0.0  0.28  1.0

Ta Re Ir Ir Ir Ir
TaReIr4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 13-coordinate geometry to three equivalent Re(1), four equivalent Ir(2), and six equivalent Ir(1) atoms. All Ta(1)-Re(1) bond lengths are 3.19 Å. There are three shorter (3.02 Å) and one longer (3.54 Å) Ta(1)-Ir(2) bond length. All Ta(1)-Ir(1) bond lengths are 2.89 Å. Re(1) is bonded in a 12-coordinate geometry to three equivalent Ta(1), three equivalent Ir(2), and six equivalent Ir(1) atoms. All Re(1)-Ir(2) bond lengths are 3.01 Å. There are three shorter (2.06 Å) and three longer (3.24 Å) Re(1)-Ir(1) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent Re(1), and three equivalent Ir(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.74 Å. In the second Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1), two equivalent Re(1), one Ir(2), and two equivalent Ir(1) atoms. Both Ir(1)-Ir(1) bond lengths are 1.00 Å.