data_Nb2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrSe
_chemical_formula_sum   'Nb2 Ir1 Se1'
_cell_volume   66.93
_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  Nb1  1  0.61  0.61  0.61  1.0
  Nb  Nb2  1  0.83  0.83  0.83  1.0
  Ir  Ir0  1  0.22  0.22  0.22  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Nb2IrSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2IrSe
_chemical_formula_sum   'Nb6 Ir3 Se3'
_cell_volume   200.79
_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  0.17  1.0
  Nb  Nb1  3  0.0  0.0  0.39  1.0
  Ir  Ir2  3  0.0  0.0  0.78  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Nb Nb Ir Se
Nb Nb Ir Se 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 + + + 1 2 + + o 1 2 + o + 1 2 o + + 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
Nb2IrSe crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Nb(2), three equivalent Ir(1), and three equivalent Se(1) atoms. The Nb(1)-Nb(2) bond length is 2.48 Å. All Nb(1)-Ir(1) bond lengths are 2.70 Å. All Nb(1)-Se(1) bond lengths are 2.70 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Nb(1), three equivalent Ir(1), and one Se(1) atom. All Nb(2)-Ir(1) bond lengths are 2.70 Å. The Nb(2)-Se(1) bond length is 1.86 Å. Ir(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), and four equivalent Se(1) atoms. There is one shorter (2.48 Å) and three longer (2.91 Å) Ir(1)-Se(1) bond lengths. Se(1) is bonded in a distorted single-bond geometry to one Nb(2), three equivalent Nb(1), and four equivalent Ir(1) atoms.