data_Mn4Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4Pd5
_chemical_formula_sum   'Mn8 Pd10'
_cell_volume   276.53
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.0  0.0  0.7  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.94  0.0  0.05  1.0
  Mn  Mn3  1  0.53  0.28  0.05  1.0
  Mn  Mn4  1  0.37  0.38  0.05  1.0
  Mn  Mn5  1  0.75  0.0  0.35  1.0
  Mn  Mn6  1  0.63  0.38  0.35  1.0
  Mn  Mn7  1  0.47  0.28  0.35  1.0
  Pd  Pd8  1  0.36  0.0  0.05  1.0
  Pd  Pd9  1  0.82  0.05  0.05  1.0
  Pd  Pd10  1  0.66  0.61  0.05  1.0
  Pd  Pd11  1  0.32  0.0  0.35  1.0
  Pd  Pd12  1  0.34  0.61  0.35  1.0
  Pd  Pd13  1  0.18  0.05  0.35  1.0
  Pd  Pd14  1  0.0  0.44  0.7  1.0
  Pd  Pd15  1  0.84  0.22  0.0  1.0
  Pd  Pd16  1  0.84  0.22  0.7  1.0
  Pd  Pd17  1  0.0  0.44  0.0  1.0

data_Mn4Pd5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4Pd5
_chemical_formula_sum   'Mn8 Pd10'
_cell_volume   276.53
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.05  0.37  0.38  1.0
  Mn  Mn2  1  0.05  0.53  0.28  1.0
  Mn  Mn3  1  0.05  0.94  0.0  1.0
  Mn  Mn4  1  0.35  0.47  0.28  1.0
  Mn  Mn5  1  0.35  0.63  0.38  1.0
  Mn  Mn6  1  0.35  0.75  0.0  1.0
  Mn  Mn7  1  0.7  0.0  0.0  1.0
  Pd  Pd8  1  -0.0  -0.0  0.44  1.0
  Pd  Pd9  1  -0.0  0.84  0.22  1.0
  Pd  Pd10  1  0.05  0.36  0.0  1.0
  Pd  Pd11  1  0.05  0.66  0.61  1.0
  Pd  Pd12  1  0.05  0.82  0.05  1.0
  Pd  Pd13  1  0.35  0.18  0.05  1.0
  Pd  Pd14  1  0.35  0.32  0.0  1.0
  Pd  Pd15  1  0.35  0.34  0.61  1.0
  Pd  Pd16  1  0.7  -0.0  0.44  1.0
  Pd  Pd17  1  0.7  0.84  0.22  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Mn Mn Mn Mn Mn Mn Mn Mn Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 1 o o + 1 2 - o o 2 9 o o o 3 8 o o o 3 7 o o o 3 4 o o o 3 6 o o o 3 10 o o o 4 7 o o o 4 10 o o o 4 12 o o o 5 9 o o o 5 12 o - o 6 7 o o o 6 10 o o o 7 12 o o o 8 11 o o o 8 12 o - o 9 15 o o o 10 12 o o o 11 13 o o o 11 12 o - o 12 17 o o o 12 14 o o o 14 16 - o o 14 17 o o + 15 17 + o o 15 16 o o - 
Mn4Pd5 crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one Mn(2), one Pd(6), and one Pd(9) atom. The Mn(1)-Mn(2) bond length is 1.61 Å. The Mn(1)-Pd(6) bond length is 2.28 Å. The Mn(1)-Pd(9) bond length is 2.51 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(3), and one Pd(6) atom. The Mn(2)-Mn(3) bond length is 0.55 Å. The Mn(2)-Pd(6) bond length is 2.28 Å. In the third Mn site, Mn(3) is bonded in a distorted bent 150 degrees geometry to one Mn(2), one Pd(2), one Pd(3), and one Pd(6) atom. The Mn(3)-Pd(2) bond length is 1.14 Å. The Mn(3)-Pd(3) bond length is 2.67 Å. The Mn(3)-Pd(6) bond length is 2.35 Å. In the fourth Mn site, Mn(4) is bonded in a distorted single-bond geometry to one Mn(5), one Mn(8), one Pd(1), one Pd(3), and one Pd(8) atom. The Mn(4)-Mn(5) bond length is 1.74 Å. The Mn(4)-Mn(8) bond length is 1.67 Å. The Mn(4)-Pd(1) bond length is 1.86 Å. The Mn(4)-Pd(3) bond length is 2.24 Å. The Mn(4)-Pd(8) bond length is 2.67 Å. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Mn(4), one Pd(3), one Pd(5), and one Pd(6) atom. The Mn(5)-Pd(3) bond length is 2.04 Å. The Mn(5)-Pd(5) bond length is 2.51 Å. The Mn(5)-Pd(6) bond length is 2.75 Å. In the sixth Mn site, Mn(6) is bonded in a 1-coordinate geometry to one Pd(2), one Pd(5), and one Pd(9) atom. The Mn(6)-Pd(2) bond length is 1.68 Å. The Mn(6)-Pd(5) bond length is 3.07 Å. The Mn(6)-Pd(9) bond length is 2.40 Å. In the seventh Mn site, Mn(7) is bonded in a 2-coordinate geometry to one Mn(8) and one Pd(3) atom. The Mn(7)-Mn(8) bond length is 1.06 Å. The Mn(7)-Pd(3) bond length is 2.31 Å. In the eighth Mn site, Mn(8) is bonded in a 4-coordinate geometry to one Mn(4), one Mn(7), one Pd(4), and one Pd(6) atom. The Mn(8)-Pd(4) bond length is 1.85 Å. The Mn(8)-Pd(6) bond length is 2.04 Å. There are ten inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 1-coordinate geometry to one Mn(4) and one Pd(4) atom. The Pd(1)-Pd(4) bond length is 1.63 Å. In the second Pd site, Pd(2) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(6), and one Pd(8) atom. The Pd(2)-Pd(8) bond length is 1.28 Å. In the third Pd site, Pd(3) is bonded in a 4-coordinate geometry to one Mn(3), one Mn(4), one Mn(5), and one Mn(7) atom. In the fourth Pd site, Pd(4) is bonded in a 3-coordinate geometry to one Mn(8), one Pd(1), and one Pd(6) atom. The Pd(4)-Pd(6) bond length is 1.31 Å. In the fifth Pd site, Pd(5) is bonded in a 2-coordinate geometry to one Mn(5) and one Mn(6) atom. In the sixth Pd site, Pd(6) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), one Mn(5), one Mn(8), and one Pd(4) atom. In the seventh Pd site, Pd(7) is bonded in a distorted L-shaped geometry to one Pd(10) and one Pd(9) atom. The Pd(7)-Pd(10) bond length is 1.61 Å. The Pd(7)-Pd(9) bond length is 1.50 Å. In the eighth Pd site, Pd(8) is bonded in a 4-coordinate geometry to one Mn(4), one Pd(10), one Pd(2), and one Pd(9) atom. The Pd(8)-Pd(10) bond length is 1.50 Å. The Pd(8)-Pd(9) bond length is 1.61 Å. In the ninth Pd site, Pd(9) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(6), one Pd(7), and one Pd(8) atom. In the tenth Pd site, Pd(10) is bonded in a 2-coordinate geometry to one Pd(7) and one Pd(8) atom.