data_Y2NbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.89
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbSi
_chemical_formula_sum   'Y2 Nb1 Si1'
_cell_volume   89.75
_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  Y2  1  0.8  0.95  0.5  1.0
  Y  Y3  1  0.77  0.95  0.84  1.0
  Nb  Nb0  1  0.96  0.0  0.17  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Y2NbSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.89
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbSi
_chemical_formula_sum   'Y2 Nb1 Si1'
_cell_volume   89.75
_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  Y0  1  0.77  0.95  0.84  1.0
  Y  Y1  1  0.8  0.95  0.5  1.0
  Nb  Nb2  1  0.96  0.0  0.17  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Y Y Nb Si
Y Y Nb Si 0 1 o o o 0 2 o + o 1 3 + + + 2 3 + o o 
Y2NbSi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Y2NbSi cluster. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted single-bond geometry to one Nb(1) atom. The Y(1)-Nb(1) bond length is 2.18 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Si(1) atom. The Y(2)-Si(1) bond length is 1.34 Å. Nb(1) is bonded in a distorted linear geometry to one Y(1) and one Si(1) atom. The Nb(1)-Si(1) bond length is 1.07 Å. Si(1) is bonded in a 2-coordinate geometry to one Y(2) and one Nb(1) atom.