data_BaPa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPa2Pd
_chemical_formula_sum   'Ba1 Pa2 Pd1'
_cell_volume   100.62
_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  0.69  0.69  0.69  1.0
  Pa  Pa1  1  0.85  0.85  0.85  1.0
  Pa  Pa2  1  0.54  0.54  0.54  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_BaPa2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaPa2Pd
_chemical_formula_sum   'Ba3 Pa6 Pd3'
_cell_volume   301.86
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.31  1.0
  Pa  Pa1  3  0.0  0.0  0.15  1.0
  Pa  Pa2  3  0.0  0.0  0.46  1.0
  Pd  Pd3  3  0.0  0.0  -0.0  1.0

Ba Pa Pa Pd
BaPa2Pd crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Pa(1), one Pa(2), and three equivalent Pd(1) atoms to form distorted corner-sharing BaPa2Pd3 trigonal bipyramids. The Ba(1)-Pa(1) bond length is 1.97 Å. The Ba(1)-Pa(2) bond length is 1.97 Å. All Ba(1)-Pd(1) bond lengths are 3.03 Å. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a linear geometry to one Ba(1) and one Pd(1) atom. The Pa(1)-Pd(1) bond length is 1.97 Å. In the second Pa site, Pa(2) is bonded in a single-bond geometry to one Ba(1) atom. Pd(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Pa(1) atom.