data_MgB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   2.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Pd
_chemical_formula_sum   'Mg1 B2 Pd1'
_cell_volume   44.7
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.22  0.36  0.4  1.0
  B  B1  1  0.22  0.64  0.4  1.0
  Pd  Pd3  1  0.44  0.0  0.0  1.0

data_MgB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.08
_cell_length_c   4.08
_cell_angle_alpha   106.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Pd
_chemical_formula_sum   'Mg1 B2 Pd1'
_cell_volume   44.7
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.4  0.22  0.36  1.0
  B  B2  1  0.4  0.22  0.64  1.0
  Pd  Pd3  1  0.0  0.44  0.0  1.0

Mg B B Pd
MgPdB2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent Pd(1), two equivalent B(1), and two equivalent B(2) atoms. There is one shorter (1.78 Å) and one longer (2.30 Å) Mg(1)-Pd(1) bond length. There is one shorter (1.87 Å) and one longer (2.25 Å) Mg(1)-B(1) bond length. There is one shorter (2.24 Å) and one longer (2.56 Å) Mg(1)-B(2) bond length. Pd(1) is bonded in a 1-coordinate geometry to two equivalent Mg(1) and two equivalent B(2) atoms. There is one shorter (1.87 Å) and one longer (2.25 Å) Pd(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to two equivalent Mg(1) and one B(2) atom. The B(1)-B(2) bond length is 1.12 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Pd(1), and one B(1) atom.