data_Mo3Pd2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Pd2N
_chemical_formula_sum   'Mo12 Pd8 N4'
_cell_volume   325.41
_cell_formula_units_Z   4
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
  Mo  Mo0  1  0.05  0.76  0.3  1.0
  Mo  Mo1  1  0.76  0.3  0.05  1.0
  Mo  Mo2  1  0.33  0.02  0.83  1.0
  Mo  Mo3  1  0.58  0.48  0.55  1.0
  Mo  Mo4  1  0.3  0.05  0.76  1.0
  Mo  Mo5  1  0.83  0.33  0.02  1.0
  Mo  Mo6  1  0.48  0.55  0.58  1.0
  Mo  Mo7  1  0.55  0.58  0.48  1.0
  Mo  Mo8  1  0.86  0.39  0.11  1.0
  Mo  Mo9  1  0.11  0.86  0.39  1.0
  Mo  Mo10  1  0.02  0.83  0.33  1.0
  Mo  Mo11  1  0.39  0.11  0.86  1.0
  Pd  Pd12  1  0.74  0.74  0.74  1.0
  Pd  Pd13  1  0.46  0.86  0.02  1.0
  Pd  Pd14  1  0.02  0.46  0.86  1.0
  Pd  Pd15  1  0.86  0.02  0.46  1.0
  Pd  Pd16  1  0.58  0.14  0.3  1.0
  Pd  Pd17  1  0.3  0.58  0.14  1.0
  Pd  Pd18  1  0.14  0.3  0.58  1.0
  Pd  Pd19  1  0.42  0.42  0.42  1.0
  N  N20  1  0.58  0.58  0.58  1.0
  N  N21  1  0.3  0.02  0.86  1.0
  N  N22  1  0.86  0.3  0.02  1.0
  N  N23  1  0.02  0.86  0.3  1.0

data_Mo3Pd2N
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.73
_cell_length_b   9.73
_cell_length_c   11.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Mo3Pd2N
_chemical_formula_sum   'Mo36 Pd24 N12'
_cell_volume   976.23
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Mo  Mo0  9  0.01  0.74  0.04  1.0
  Mo  Mo1  9  0.01  0.05  0.54  1.0
  Mo  Mo2  9  0.07  0.68  0.79  1.0
  Mo  Mo3  9  0.11  0.71  0.73  1.0
  Pd  Pd4  9  0.01  0.42  0.45  1.0
  Pd  Pd5  9  0.13  0.43  0.01  1.0
  Pd  Pd6  3  0.0  0.0  0.42  1.0
  Pd  Pd7  3  0.0  0.0  0.74  1.0
  N  N8  9  0.13  0.71  0.73  1.0
  N  N9  3  0.0  0.0  0.58  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Pd Pd Pd Pd Pd Pd Pd Pd N N N N
Mo3Pd2N crystallizes in the trigonal R3 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one Mo(2) and one Pd(3) atom. The Mo(1)-Mo(2) bond length is 0.54 Å. The Mo(1)-Pd(3) bond length is 2.46 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Mo(1), one Mo(4), and one N(2) atom. The Mo(2)-Mo(4) bond length is 0.83 Å. The Mo(2)-N(2) bond length is 0.26 Å. In the third Mo site, Mo(3) is bonded in a single-bond geometry to one Pd(4) and one N(1) atom. The Mo(3)-Pd(4) bond length is 1.52 Å. The Mo(3)-N(1) bond length is 0.68 Å. In the fourth Mo site, Mo(4) is bonded in a 2-coordinate geometry to one Mo(2) and one N(2) atom. The Mo(4)-N(2) bond length is 0.92 Å. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a single-bond geometry to one N(1) atom. The Pd(1)-N(1) bond length is 1.93 Å. In the second Pd site, Pd(2) is bonded in a 1-coordinate geometry to two equivalent Pd(3) and one N(2) atom. There is one shorter (2.35 Å) and one longer (2.84 Å) Pd(2)-Pd(3) bond length. The Pd(2)-N(2) bond length is 1.93 Å. In the third Pd site, Pd(3) is bonded in a 4-coordinate geometry to one Mo(1), one Pd(4), and two equivalent Pd(2) atoms. The Pd(3)-Pd(4) bond length is 2.35 Å. In the fourth Pd site, Pd(4) is bonded in a 6-coordinate geometry to three equivalent Mo(3) and three equivalent Pd(3) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to three equivalent Mo(3) and one Pd(1) atom. In the second N site, N(2) is bonded in a single-bond geometry to one Mo(2), one Mo(4), and one Pd(2) atom.