data_MnFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   17.27
_cell_angle_beta   17.27
_cell_angle_gamma   17.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFePd2
_chemical_formula_sum   'Mn1 Fe1 Pd2'
_cell_volume   52.15
_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
  Mn  Mn1  1  0.0  0.0  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.8  1.0
  Pd  Pd2  1  0.0  0.0  0.14  1.0
  Pd  Pd3  1  0.0  0.0  0.36  1.0

data_MnFePd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   2.64
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnFePd2
_chemical_formula_sum   'Mn2 Fe2 Pd4'
_cell_volume   104.29
_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
  Mn  Mn0  2  -0.0  0.0  0.36  1.0
  Fe  Fe1  2  -0.0  0.0  0.2  1.0
  Pd  Pd2  2  -0.0  0.0  0.86  1.0
  Pd  Pd3  2  -0.0  0.0  0.64  1.0

Mn Fe Pd Pd
Mn Fe Pd Pd 0 1 o o o 0 3 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
MnFePd2 crystallizes in the monoclinic Cm space group. Mn(1) is bonded in a distorted single-bond geometry to one Fe(1) and one Pd(2) atom. The Mn(1)-Fe(1) bond length is 1.41 Å. The Mn(1)-Pd(2) bond length is 2.44 Å. Fe(1) is bonded in a single-bond geometry to one Mn(1) and one Pd(1) atom. The Fe(1)-Pd(1) bond length is 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to one Fe(1), one Pd(2), and six equivalent Pd(1) atoms. The Pd(1)-Pd(2) bond length is 1.95 Å. All Pd(1)-Pd(1) bond lengths are 2.64 Å. In the second Pd site, Pd(2) is bonded in a distorted linear geometry to one Mn(1) and one Pd(1) atom.