data_YZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   128.46
_cell_angle_beta   128.46
_cell_angle_gamma   75.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Nb
_chemical_formula_sum   'Y1 Zr2 Nb1'
_cell_volume   92.99
_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
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.34  0.0  0.12  1.0
  Zr  Zr3  1  0.0  0.34  0.12  1.0
  Nb  Nb0  1  0.0  0.0  0.25  1.0

data_YZr2Nb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   127.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZr2Nb
_chemical_formula_sum   'Y2 Zr4 Nb2'
_cell_volume   185.98
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  4  0.33  0.33  0.78  1.0
  Nb  Nb2  2  0.0  0.0  0.25  1.0

Y Zr Zr Nb
Y Zr Zr Nb 0 2 o o o 0 1 o o o 0 3 o o o 
YZr2Nb is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two YZr2Nb clusters. Y(1) is bonded in a trigonal non-coplanar geometry to two equivalent Zr(1) and one Nb(1) atom. Both Y(1)-Zr(1) bond lengths are 1.51 Å. The Y(1)-Nb(1) bond length is 1.32 Å. Zr(1) is bonded in a distorted single-bond geometry to one Y(1) atom. Nb(1) is bonded in a single-bond geometry to one Y(1) atom.