data_MgNb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.55
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNb2Ir
_chemical_formula_sum   'Mg1 Nb2 Ir1'
_cell_volume   69.51
_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
  Mg  Mg1  1  0.0  0.0  0.73  1.0
  Nb  Nb2  1  0.5  0.78  0.07  1.0
  Nb  Nb3  1  0.0  0.0  0.76  1.0
  Ir  Ir0  1  0.5  0.78  0.21  1.0

data_MgNb2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.55
_cell_length_b   3.01
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgNb2Ir
_chemical_formula_sum   'Mg1 Nb2 Ir1'
_cell_volume   69.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mg  Mg0  1  0.0  0.0  0.73  1.0
  Nb  Nb1  1  0.0  0.0  0.76  1.0
  Nb  Nb2  1  0.78  0.5  0.07  1.0
  Ir  Ir3  1  0.78  0.5  0.21  1.0

Mg Nb Nb Ir
Mg Nb Nb Ir 0 2 o o o 1 3 o o o 
MgNbIrNb is gamma nitrogen-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrNb cluster and one MgNb cluster. In the IrNb cluster, Nb(1) is bonded in a single-bond geometry to one Ir(1) atom. The Nb(1)-Ir(1) bond length is 0.91 Å. Ir(1) is bonded in a single-bond geometry to one Nb(1) atom. In the MgNb cluster, Mg(1) is bonded in a single-bond geometry to one Nb(2) atom. The Mg(1)-Nb(2) bond length is 0.20 Å. Nb(2) is bonded in a single-bond geometry to one Mg(1) atom.