data_Mo3Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo3Rh5
_chemical_formula_sum   'Mo6 Rh10'
_cell_volume   248.53
_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
  Mo  Mo0  1  0.48  0.64  0.75  1.0
  Mo  Mo1  1  0.74  0.92  0.25  1.0
  Mo  Mo2  1  0.05  0.0  0.75  1.0
  Mo  Mo3  1  0.52  0.64  0.25  1.0
  Mo  Mo4  1  0.53  0.0  0.25  1.0
  Mo  Mo5  1  0.26  0.92  0.75  1.0
  Rh  Rh6  1  0.12  0.52  0.25  1.0
  Rh  Rh7  1  0.09  0.05  0.75  1.0
  Rh  Rh8  1  0.75  0.0  0.25  1.0
  Rh  Rh9  1  0.88  0.52  0.75  1.0
  Rh  Rh10  1  0.0  0.38  0.0  1.0
  Rh  Rh11  1  0.0  0.38  0.5  1.0
  Rh  Rh12  1  0.79  0.19  0.0  1.0
  Rh  Rh13  1  0.79  0.19  0.5  1.0
  Rh  Rh14  1  0.83  0.0  0.75  1.0
  Rh  Rh15  1  0.91  0.05  0.25  1.0

data_Mo3Rh5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.58
_cell_length_b   5.0
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mo3Rh5
_chemical_formula_sum   'Mo6 Rh10'
_cell_volume   248.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Mo  Mo1  1  0.26  0.0  0.92  1.0
  Mo  Mo2  1  0.48  0.0  0.64  1.0
  Mo  Mo3  1  0.52  0.5  0.64  1.0
  Mo  Mo4  1  0.53  0.5  0.0  1.0
  Mo  Mo5  1  0.74  0.5  0.92  1.0
  Rh  Rh6  2  -0.0  0.25  0.38  1.0
  Rh  Rh7  2  0.79  0.25  0.19  1.0
  Rh  Rh8  1  0.09  0.0  0.05  1.0
  Rh  Rh9  1  0.12  0.5  0.52  1.0
  Rh  Rh10  1  0.75  0.5  0.0  1.0
  Rh  Rh11  1  0.83  0.0  0.0  1.0
  Rh  Rh12  1  0.88  0.0  0.52  1.0
  Rh  Rh13  1  0.91  0.5  0.05  1.0

Mo Mo Mo Mo Mo Mo Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh
Mo Mo Mo Mo Mo Mo Rh Rh Rh Rh Rh Rh Rh Rh Rh Rh 0 3 o o o 0 3 o o + 0 14 o + o 1 8 o + o 1 3 o o o 1 4 o + o 1 15 o + o 2 7 o o o 2 5 o - o 2 14 - o o 3 8 o + o 4 8 o o o 5 7 o + o 6 10 o o o 6 11 o o o 7 14 - o o 8 12 o o o 8 13 o o o 8 15 o o o 9 11 + o o 9 13 o o o 9 10 + o + 9 12 o o + 10 12 - o o 11 13 - o o 12 14 o o - 13 14 o o o 
Mo3Rh5 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Mo(6), two equivalent Mo(4), one Rh(4), and one Rh(9) atom. The Mo(1)-Mo(6) bond length is 3.24 Å. There is one shorter (2.52 Å) and one longer (2.54 Å) Mo(1)-Mo(4) bond length. The Mo(1)-Rh(4) bond length is 3.60 Å. The Mo(1)-Rh(9) bond length is 2.69 Å. In the second Mo site, Mo(2) is bonded in a single-bond geometry to one Mo(4), one Rh(10), and one Rh(3) atom. The Mo(2)-Mo(4) bond length is 1.92 Å. The Mo(2)-Rh(10) bond length is 1.20 Å. The Mo(2)-Rh(3) bond length is 0.54 Å. In the third Mo site, Mo(3) is bonded in a single-bond geometry to one Mo(6), one Rh(2), one Rh(4), and one Rh(9) atom. The Mo(3)-Mo(6) bond length is 1.99 Å. The Mo(3)-Rh(2) bond length is 0.32 Å. The Mo(3)-Rh(4) bond length is 3.21 Å. The Mo(3)-Rh(9) bond length is 1.69 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Rh(1) atom. The Mo(4)-Rh(1) bond length is 2.70 Å. In the fifth Mo site, Mo(5) is bonded in a distorted single-bond geometry to two equivalent Mo(6), one Rh(3), one Rh(7), and one Rh(8) atom. There is one shorter (3.06 Å) and one longer (3.08 Å) Mo(5)-Mo(6) bond length. The Mo(5)-Rh(3) bond length is 1.69 Å. The Mo(5)-Rh(7) bond length is 2.16 Å. The Mo(5)-Rh(8) bond length is 2.16 Å. In the sixth Mo site, Mo(6) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(5), one Rh(2), and one Rh(4) atom. The Mo(6)-Rh(2) bond length is 1.99 Å. The Mo(6)-Rh(4) bond length is 3.01 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(4), one Rh(5), and one Rh(6) atom. The Rh(1)-Rh(5) bond length is 1.60 Å. The Rh(1)-Rh(6) bond length is 1.60 Å. In the second Rh site, Rh(2) is bonded in a single-bond geometry to one Mo(3) and one Mo(6) atom. In the third Rh site, Rh(3) is bonded in a single-bond geometry to one Mo(2), one Mo(5), one Rh(10), one Rh(7), and one Rh(8) atom. The Rh(3)-Rh(10) bond length is 1.09 Å. The Rh(3)-Rh(7) bond length is 1.80 Å. The Rh(3)-Rh(8) bond length is 1.80 Å. In the fourth Rh site, Rh(4) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(3), one Mo(6), one Rh(5), one Rh(6), one Rh(7), and one Rh(8) atom. The Rh(4)-Rh(5) bond length is 2.16 Å. The Rh(4)-Rh(6) bond length is 2.14 Å. The Rh(4)-Rh(7) bond length is 2.58 Å. The Rh(4)-Rh(8) bond length is 2.57 Å. In the fifth Rh site, Rh(5) is bonded in a 2-coordinate geometry to one Rh(1), one Rh(4), and one Rh(7) atom. The Rh(5)-Rh(7) bond length is 1.52 Å. In the sixth Rh site, Rh(6) is bonded in a 2-coordinate geometry to one Rh(1), one Rh(4), and one Rh(8) atom. The Rh(6)-Rh(8) bond length is 1.52 Å. In the seventh Rh site, Rh(7) is bonded in a 4-coordinate geometry to one Mo(5), one Rh(3), one Rh(4), one Rh(5), and one Rh(9) atom. The Rh(7)-Rh(9) bond length is 2.03 Å. In the eighth Rh site, Rh(8) is bonded in a 4-coordinate geometry to one Mo(5), one Rh(3), one Rh(4), one Rh(6), and one Rh(9) atom. The Rh(8)-Rh(9) bond length is 2.01 Å. In the ninth Rh site, Rh(9) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(3), one Rh(7), and one Rh(8) atom. In the tenth Rh site, Rh(10) is bonded in a 2-coordinate geometry to one Mo(2) and one Rh(3) atom.