data_NaV2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.71
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2Ir
_chemical_formula_sum   'Na1 V2 Ir1'
_cell_volume   71.29
_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
  Na  Na1  1  0.0  0.0  0.12  1.0
  V  V2  1  0.38  0.86  0.53  1.0
  V  V3  1  0.0  0.0  0.82  1.0
  Ir  Ir0  1  0.38  0.86  0.93  1.0

data_NaV2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.71
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2Ir
_chemical_formula_sum   'Na1 V2 Ir1'
_cell_volume   71.29
_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
  Na  Na0  1  0.0  0.0  0.12  1.0
  V  V1  1  0.0  0.0  0.82  1.0
  V  V2  1  0.38  0.86  0.53  1.0
  Ir  Ir3  1  0.38  0.86  0.93  1.0

Na V V Ir
Na V V Ir 0 3 o - - 0 2 o o - 0 1 o - o 1 2 o + o 1 2 + + o 1 1 + o o 1 3 o o o 2 3 o - o 
NaV2Ir crystallizes in the triclinic P1 space group. Na(1) is bonded in a 1-coordinate geometry to two equivalent V(1) and two equivalent Ir(1) atoms. There is one shorter (3.07 Å) and one longer (3.34 Å) Na(1)-V(1) bond length. There is one shorter (1.76 Å) and one longer (2.21 Å) Na(1)-Ir(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent V(2), four equivalent V(1), and one Ir(1) atom. There is one shorter (2.37 Å) and one longer (2.72 Å) V(1)-V(2) bond length. There are two shorter (2.77 Å) and two longer (3.71 Å) V(1)-V(1) bond lengths. The V(1)-Ir(1) bond length is 2.82 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to two equivalent V(1) and two equivalent Ir(1) atoms. There is one shorter (1.41 Å) and one longer (1.94 Å) V(2)-Ir(1) bond length. Ir(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one V(1), and two equivalent V(2) atoms.