data_BaY2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   3.93
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   96.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Pd
_chemical_formula_sum   'Ba1 Y2 Pd1'
_cell_volume   135.51
_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
  Ba  Ba0  1  0.16  0.96  0.06  1.0
  Y  Y2  1  0.12  0.96  0.54  1.0
  Y  Y3  1  0.13  0.0  0.0  1.0
  Pd  Pd1  1  0.08  0.0  0.36  1.0

data_BaY2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.0
_cell_length_c   8.7
_cell_angle_alpha   96.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Pd
_chemical_formula_sum   'Ba1 Y2 Pd1'
_cell_volume   135.51
_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
  Ba  Ba0  1  0.04  0.84  0.94  1.0
  Y  Y1  1  0.0  0.87  1.0  1.0
  Y  Y2  1  0.04  0.88  0.46  1.0
  Pd  Pd3  1  0.0  0.92  0.64  1.0

Ba Y Y Pd
Ba Y Y Pd 0 2 o + o 1 3 o + o 
BaY2Pd crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaY2Pd cluster. Ba(1) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one Pd(1) atom. The Ba(1)-Y(2) bond length is 0.53 Å. The Ba(1)-Pd(1) bond length is 2.67 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Pd(1) atom. The Y(1)-Pd(1) bond length is 1.55 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Ba(1) atom. Pd(1) is bonded in a distorted linear geometry to one Ba(1) and one Y(1) atom.