data_Y2NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   9.44
_cell_angle_alpha   100.52
_cell_angle_beta   100.52
_cell_angle_gamma   59.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbCl
_chemical_formula_sum   'Y2 Nb1 Cl1'
_cell_volume   95.79
_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  0.97  0.0  0.23  1.0
  Y  Y3  1  0.08  0.0  1.0  1.0
  Nb  Nb1  1  0.03  0.0  0.61  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Y2NbCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.47
_cell_length_c   9.44
_cell_angle_alpha   100.52
_cell_angle_beta   90.0
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbCl
_chemical_formula_sum   'Y2 Nb1 Cl1'
_cell_volume   95.79
_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  0.0  0.03  0.77  1.0
  Y  Y1  1  0.0  0.92  0.0  1.0
  Nb  Nb2  1  0.0  0.97  0.39  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Y Y Nb Cl
Y2NbCl crystallizes in the triclinic P1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Nb(1) and one Cl(1) atom. The Y(1)-Nb(1) bond length is 3.56 Å. The Y(1)-Cl(1) bond length is 2.23 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Nb(1) and one Cl(1) atom. The Y(2)-Nb(1) bond length is 3.56 Å. The Y(2)-Cl(1) bond length is 0.30 Å. Nb(1) is bonded to one Y(1), one Y(2), and six equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing NbY2Nb6 hexagonal bipyramids. There are two shorter (3.44 Å) and four longer (3.47 Å) Nb(1)-Nb(1) bond lengths. Cl(1) is bonded in a single-bond geometry to one Y(1) and one Y(2) atom.