data_BaPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   132.29
_cell_angle_beta   132.29
_cell_angle_gamma   69.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPd2Se
_chemical_formula_sum   'Ba1 Pd2 Se1'
_cell_volume   91.08
_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  0.0  0.0  0.54  1.0
  Pd  Pd1  1  0.0  0.24  0.27  1.0
  Pd  Pd2  1  0.24  0.0  0.27  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaPd2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   124.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaPd2Se
_chemical_formula_sum   'Ba2 Pd4 Se2'
_cell_volume   182.16
_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
  Ba  Ba0  2  0.46  0.0  0.46  1.0
  Pd  Pd1  4  0.35  0.38  0.97  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ba Pd Pd Se
Ba Pd Pd Se 0 1 o o o 0 3 o o o 0 3 o o + 0 2 o o o 1 3 o o o 2 3 o o o 
BaPd2Se crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 5-coordinate geometry to four equivalent Pd(1) and one Se(1) atom. There are two shorter (2.58 Å) and two longer (3.39 Å) Ba(1)-Pd(1) bond lengths. The Ba(1)-Se(1) bond length is 2.54 Å. Pd(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Se(1) atom. The Pd(1)-Se(1) bond length is 1.15 Å. Se(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Pd(1) atoms.