data_NbReIr4
_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   NbReIr4
_chemical_formula_sum   'Nb1 Re1 Ir4'
_cell_volume   95.11
_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
  Nb  Nb4  1  0.0  0.0  0.0  1.0
  Re  Re5  1  0.81  0.81  0.81  1.0
  Ir  Ir0  1  0.72  0.72  0.53  1.0
  Ir  Ir1  1  0.72  0.53  0.72  1.0
  Ir  Ir2  1  0.53  0.72  0.72  1.0
  Ir  Ir3  1  0.53  0.53  0.53  1.0

data_NbReIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbReIr4
_chemical_formula_sum   'Nb3 Re3 Ir12'
_cell_volume   285.34
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Re  Re1  3  0.0  0.0  0.19  1.0
  Ir  Ir2  9  0.13  0.06  0.34  1.0
  Ir  Ir3  3  0.0  0.0  0.47  1.0

Nb Re Ir Ir Ir Ir
Nb Re Ir Ir Ir Ir 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 4 o o o 1 3 o o o 1 2 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 4 5 o o o 
NbReIr4 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a trigonal pyramidal geometry to one Re(1) and three equivalent Ir(1) atoms. The Nb(1)-Re(1) bond length is 2.37 Å. All Nb(1)-Ir(1) bond lengths are 2.39 Å. Re(1) is bonded in a 7-coordinate geometry to one Nb(1), three equivalent Ir(1), and three equivalent Ir(2) atoms. All Re(1)-Ir(1) bond lengths are 2.04 Å. All Re(1)-Ir(2) bond lengths are 3.02 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Re(1) and three equivalent Ir(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.71 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Nb(1), one Re(1), one Ir(2), and two equivalent Ir(1) atoms. Both Ir(1)-Ir(1) bond lengths are 0.99 Å.