data_NaZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Nb
_chemical_formula_sum   'Na1 Zr2 Nb1'
_cell_volume   99.81
_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  0.27  1.0
  Zr  Zr2  1  0.0  0.0  0.09  1.0
  Zr  Zr3  1  0.74  0.74  0.59  1.0
  Nb  Nb1  1  0.74  0.74  0.7  1.0

data_NaZr2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZr2Nb
_chemical_formula_sum   'Na2 Zr4 Nb2'
_cell_volume   199.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.27  1.0
  Zr  Zr1  2  0.0  0.0  0.09  1.0
  Zr  Zr2  2  0.24  0.5  0.59  1.0
  Nb  Nb3  2  0.24  0.5  0.7  1.0

Na Zr Zr Nb
Na Zr Zr Nb 0 1 o o o 2 3 o o o 
NaZrZrNb crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NaZr clusters and two ZrNb clusters. In each NaZr cluster, Na(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. The Na(1)-Zr(1) bond length is 1.49 Å. Zr(1) is bonded in a single-bond geometry to one Na(1) atom. In each ZrNb cluster, Zr(2) is bonded in a single-bond geometry to one Nb(1) atom. The Zr(2)-Nb(1) bond length is 0.97 Å. Nb(1) is bonded in a single-bond geometry to one Zr(2) atom.