data_Cr4Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4Mo5
_chemical_formula_sum   'Cr8 Mo10'
_cell_volume   256.15
_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
  Cr  Cr0  1  0.0  0.0  0.54  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.72  0.0  0.81  1.0
  Cr  Cr3  1  0.64  0.08  0.81  1.0
  Cr  Cr4  1  0.45  0.52  0.81  1.0
  Cr  Cr5  1  0.91  0.0  0.27  1.0
  Cr  Cr6  1  0.55  0.52  0.27  1.0
  Cr  Cr7  1  0.36  0.08  0.27  1.0
  Mo  Mo8  1  0.18  0.0  0.81  1.0
  Mo  Mo9  1  0.91  0.89  0.81  1.0
  Mo  Mo10  1  0.72  0.72  0.81  1.0
  Mo  Mo11  1  0.44  0.0  0.27  1.0
  Mo  Mo12  1  0.28  0.72  0.27  1.0
  Mo  Mo13  1  0.09  0.89  0.27  1.0
  Mo  Mo14  1  0.0  0.4  0.54  1.0
  Mo  Mo15  1  0.81  0.2  0.0  1.0
  Mo  Mo16  1  0.81  0.2  0.54  1.0
  Mo  Mo17  1  0.0  0.4  0.0  1.0

data_Cr4Mo5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4Mo5
_chemical_formula_sum   'Cr8 Mo10'
_cell_volume   256.15
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.27  0.36  0.08  1.0
  Cr  Cr2  1  0.27  0.55  0.52  1.0
  Cr  Cr3  1  0.27  0.91  0.0  1.0
  Cr  Cr4  1  0.54  0.0  0.0  1.0
  Cr  Cr5  1  0.81  0.45  0.52  1.0
  Cr  Cr6  1  0.81  0.64  0.08  1.0
  Cr  Cr7  1  0.81  0.72  0.0  1.0
  Mo  Mo8  1  0.0  0.0  0.4  1.0
  Mo  Mo9  1  0.0  0.81  0.2  1.0
  Mo  Mo10  1  0.27  0.09  0.89  1.0
  Mo  Mo11  1  0.27  0.28  0.72  1.0
  Mo  Mo12  1  0.27  0.44  0.0  1.0
  Mo  Mo13  1  0.54  0.0  0.4  1.0
  Mo  Mo14  1  0.54  0.81  0.2  1.0
  Mo  Mo15  1  0.81  0.18  0.0  1.0
  Mo  Mo16  1  0.81  0.72  0.72  1.0
  Mo  Mo17  1  0.81  0.91  0.89  1.0

Cr Cr Cr Cr Cr Cr Cr Cr Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Mo5Cr4 crystallizes in the triclinic P1 space group. There are ten inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Cr(1) and one Cr(2) atom. The Mo(1)-Cr(1) bond length is 1.95 Å. The Mo(1)-Cr(2) bond length is 1.67 Å. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Cr(1), one Cr(2), and one Cr(3) atom. The Mo(2)-Cr(1) bond length is 1.59 Å. The Mo(2)-Cr(2) bond length is 1.22 Å. The Mo(2)-Cr(3) bond length is 2.03 Å. In the third Mo site, Mo(3) is bonded in a 1-coordinate geometry to one Cr(3), one Cr(5), and two equivalent Cr(7) atoms. The Mo(3)-Cr(3) bond length is 2.20 Å. The Mo(3)-Cr(5) bond length is 1.83 Å. There is one shorter (2.73 Å) and one longer (3.11 Å) Mo(3)-Cr(7) bond length. In the fourth Mo site, Mo(4) is bonded in a single-bond geometry to one Mo(5) and one Cr(8) atom. The Mo(4)-Mo(5) bond length is 1.89 Å. The Mo(4)-Cr(8) bond length is 1.13 Å. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one Mo(10), one Mo(4), one Mo(6), one Mo(7), one Cr(5), and one Cr(7) atom. The Mo(5)-Mo(10) bond length is 2.65 Å. The Mo(5)-Mo(6) bond length is 2.38 Å. The Mo(5)-Mo(7) bond length is 2.65 Å. The Mo(5)-Cr(5) bond length is 3.38 Å. The Mo(5)-Cr(7) bond length is 3.07 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one Mo(5), one Cr(1), one Cr(2), one Cr(6), and one Cr(8) atom. The Mo(6)-Cr(1) bond length is 1.92 Å. The Mo(6)-Cr(2) bond length is 1.92 Å. The Mo(6)-Cr(6) bond length is 1.95 Å. The Mo(6)-Cr(8) bond length is 1.83 Å. In the seventh Mo site, Mo(7) is bonded in a distorted single-bond geometry to one Mo(5) and one Mo(9) atom. The Mo(7)-Mo(9) bond length is 1.48 Å. In the eighth Mo site, Mo(8) is bonded in a 4-coordinate geometry to one Mo(10), one Cr(3), one Cr(4), and one Cr(6) atom. The Mo(8)-Mo(10) bond length is 1.48 Å. The Mo(8)-Cr(3) bond length is 1.63 Å. The Mo(8)-Cr(4) bond length is 1.49 Å. The Mo(8)-Cr(6) bond length is 2.44 Å. In the ninth Mo site, Mo(9) is bonded in a 4-coordinate geometry to one Mo(7), one Cr(3), one Cr(4), and one Cr(6) atom. The Mo(9)-Cr(3) bond length is 1.92 Å. The Mo(9)-Cr(4) bond length is 1.80 Å. The Mo(9)-Cr(6) bond length is 2.44 Å. In the tenth Mo site, Mo(10) is bonded in a distorted single-bond geometry to one Mo(5) and one Mo(8) atom. There are eight inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 1-coordinate geometry to one Mo(1), one Mo(2), one Mo(6), and one Cr(6) atom. The Cr(1)-Cr(6) bond length is 1.54 Å. In the second Cr site, Cr(2) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), one Mo(6), and one Cr(6) atom. The Cr(2)-Cr(6) bond length is 1.54 Å. In the third Cr site, Cr(3) is bonded in a distorted trigonal bipyramidal geometry to one Mo(2), one Mo(3), one Mo(8), one Mo(9), and one Cr(4) atom. The Cr(3)-Cr(4) bond length is 1.05 Å. In the fourth Cr site, Cr(4) is bonded in a 3-coordinate geometry to one Mo(8), one Mo(9), and one Cr(3) atom. In the fifth Cr site, Cr(5) is bonded in a single-bond geometry to one Mo(3), one Mo(5), and two equivalent Cr(7) atoms. There is one shorter (2.42 Å) and one longer (2.85 Å) Cr(5)-Cr(7) bond length. In the sixth Cr site, Cr(6) is bonded in a distorted pentagonal planar geometry to one Mo(6), one Mo(8), one Mo(9), one Cr(1), and one Cr(2) atom. In the seventh Cr site, Cr(7) is bonded in a 6-coordinate geometry to one Mo(5), two equivalent Mo(3), one Cr(8), and two equivalent Cr(5) atoms. The Cr(7)-Cr(8) bond length is 2.88 Å. In the eighth Cr site, Cr(8) is bonded in a distorted water-like geometry to one Mo(4), one Mo(6), and one Cr(7) atom.